D-Mannitol

  • GreenMolBD CID : 461
  • Molecular Formula : C6H14O6
  • Molecular Weight : 182.172
  • Exact Molecular Mass : 182.079
  • IUPAC Name : (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
  • InChI : InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
  • InChI Key : FBPFZTCFMRRESA-KVTDHHQDSA-N
  • Canonical SMILES : C(C(C(C(C(CO)O)O)O)O)O
  • Isomeric SMILES : C(C(C(C(C(CO)O)O)O)O)O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.

1.2. Taxonomy Tree

1.3. Alternative Parent

Monosaccharides; Secondary alcohols; Polyols; Primary alcohols; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Sugar alcohol; Monosaccharide; Secondary alcohol; Polyol; Hydrocarbon derivative; Primary alcohol; Alcohol; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
-3.5854 121.38 6 6 12 5 0 0 3.81988 211.604 192.196 0.860908

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-297.381019 0.01 -4.06 -10.54653 2.42658 6.487

4. Compound Reactivity

DLP nRFG nLMR
5 0 6

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Toxic 4.57988 651.537 0.286803 Mild None Moderate Degradable 40.43 290.367

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
D-mannitol
mannitol
Mannite
69-65-8
Osmitrol
Manna sugar
Osmofundin
Cordycepic acid
Mannistol
Mannit
Mannazucker
Mannidex
Mannigen
Resectisol
Diosmol
Invenex
Isotol
Osmosal
Marine Crystal
Maniton-S
Hexahydroxyhexane
Mannogem 2080
Mannitol, D-
Mannitol (VAN)
Bronchitol
87-78-5
Mannitol 5%
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
Mannitol [USAN]
Mannitol 10%
Mannitol 15%
Mannitol 20%
Aridol
Mannidex 16700
SDM No. 35
DL-Mannitol
Osmitrol 5% In Water
Osmitrol 10% In Water
Osmitrol 15% In Water
Osmitrol 20% In Water
MANNITOL 25%
D-(-)-Mannitol
manita
Manitol
Resectisol In Plastic Container
D-mannite
Mannitol 5% In Plastic Container
NCI-C50362
Sorbitol-Mannitol
(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
Mannitol 10% In Plastic Container
Mannitol 15% In Plastic Container
Mannitol 20% In Plastic Container
UNII-3OWL53L36A
Mannitol (USP)
Mannitol [USP]
Osmitrol (TN)
CCRIS 369
BRN 1721898
HSDB 714
CHEBI:16899
NSC 9256
EINECS 200-711-8
EINECS 201-770-2
OSMITROL 5% IN WATER IN PLASTIC CONTAINER
NSC 407017
OSMITROL 10% IN WATER IN PLASTIC CONTAINER
OSMITROL 15% IN WATER IN PLASTIC CONTAINER
OSMITROL 20% IN WATER IN PLASTIC CONTAINER
MANNITOL 10% W/ DEXTROSE 5% IN DISTILLED WATER
AI3-19511
3OWL53L36A
C6H14O6
cpd without stereochemical designation
MFCD00064287
NCGC00164246-01
E421
MANNITOL 15% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.45%
MANNITOL 5% W/ DEXTROSE 5% IN SODIUM CHLORIDE 0.12%
M0044
SORBITOL-MANNITOL IN PLASTIC CONTAINER
DSSTox_CID_3235
dulcite
DSSTox_RID_76936
DSSTox_GSID_23235
Hexanhexol
Mannitolum
ED1D1E61-FEFB-430A-AFDC-D1F4A957FC3D
MTL
Mushroom sugar
Maniton s
Mannit p
1,2,3,4,5,6-Hexanehexol
D-Mannit
CAS-69-65-8
(L)-Mannitol
85085-15-0
SMR000857324
Cordycepate
Fraxinine
D-mitobronitol
mannitol,d-
1,2,3,4,5,6-Hexahexol, Mannite
Bronchitol (TN)
(D)-mannitol
D-Mannitol (Osmitrol)
D-Mannitol (JP15)
D-Mannitol (JP17)
D-Mannitol, ACS reagent
D-Mannitol, >=98%
SCHEMBL919
bmse000099
CHEMBL689
D0P7EK
Epitope ID:114705
Ambap69-65-8
4-01-00-02841 (Beilstein Handbook Reference)
D-Mannitol, EP, USP grade
MLS001335977
MLS001335978
AC1L1M49
AC1Q28E5
D-Mannitol, AR, >=99%
D-Mannitol, LR, >=99%
DTXSID1023235
FBPFZTCFMRRESA-KVTDHHQDSA-N
MolPort-003-927-039
HMS2230N11
HY-N0378
ZINC2041302
Tox21_112092
Tox21_201487
Tox21_300483
AKOS006280947
D-Mannitol, plant cell culture tested
Tox21_112092_1
BCP9000575
CS-2494
D-Mannitol, BioXtra, >=98% (GC)
DB00742
LS-1588
RP24311
D-Mannitol, NIST(R) SRM(R) 920
NCGC00164246-03
NCGC00164246-04
NCGC00164246-05
NCGC00254277-01
NCGC00259038-01
133-43-7
AC-12776
AC-14054
AJ-33305
AK-48449
AN-23785
BT000240
CA001772
CA012130
CJ-32570
D-Mannitol, tested according to Ph.Eur.
K167
KB-53490
LS-89250
SC-18306
TL806434
D-Mannitol, p.a., 96.0-101.5%
D-Mannitol, SAJ first grade, >=99.0%
WURCS=1.0/1,0/[h1122h]
AB0008020
AB1002081
KB-251717
D-Mannitol, SAJ special grade, >=99.0%
E 421
E-421
FT-0625542
FT-0628167
S2381
1630-EP2269989A1
1630-EP2269994A1
1630-EP2269996A1
1630-EP2269999A1
1630-EP2270000A1
1630-EP2270002A1
1630-EP2270005A1
1630-EP2270007A1
1630-EP2270008A1
1630-EP2270011A1
1630-EP2270012A1
1630-EP2270013A1
1630-EP2270014A1
1630-EP2272517A1
1630-EP2272537A2
1630-EP2272817A1
1630-EP2272826A1
1630-EP2272848A1
1630-EP2275412A1
1630-EP2275413A1
1630-EP2275420A1
1630-EP2275421A1
1630-EP2277507A1
1630-EP2277565A2
1630-EP2277566A2
1630-EP2277567A1
1630-EP2277568A2
1630-EP2277569A2
1630-EP2277570A2
1630-EP2277861A1
1630-EP2277867A2
1630-EP2277877A1
1630-EP2277879A1
1630-EP2280003A2
1630-EP2280008A2
1630-EP2280010A2
1630-EP2281559A1
1630-EP2281818A1
1630-EP2281823A2
1630-EP2283811A1
1630-EP2284149A1
1630-EP2284159A1
1630-EP2284166A1
1630-EP2286795A1
1630-EP2287147A2
1630-EP2287156A1
1630-EP2287160A1
1630-EP2287165A2
1630-EP2287166A2
1630-EP2289509A2
1630-EP2289518A1
1630-EP2289893A1
1630-EP2289894A2
1630-EP2292222A1
1630-EP2292227A2
1630-EP2292231A1
1630-EP2292234A1
1630-EP2292280A1
1630-EP2292593A2
1630-EP2292597A1
1630-EP2292611A1
1630-EP2292612A2
1630-EP2292613A1
1630-EP2292616A1
1630-EP2292617A1
1630-EP2292620A2
1630-EP2292622A1
1630-EP2292624A1
1630-EP2292630A1
1630-EP2295053A1
1630-EP2295055A2
1630-EP2295402A2
1630-EP2295408A1
1630-EP2295416A2
1630-EP2295424A1
1630-EP2295426A1
1630-EP2295427A1
1630-EP2295430A2
1630-EP2295431A2
1630-EP2295432A1
1630-EP2295433A2
1630-EP2295437A1
1630-EP2295439A1
1630-EP2298734A2
1630-EP2298743A1
1630-EP2298744A2
1630-EP2298747A1
1630-EP2298748A2
1630-EP2298752A1
1630-EP2298758A1
1630-EP2298759A1
1630-EP2298764A1
1630-EP2298765A1
1630-EP2298770A1
1630-EP2298773A1
1630-EP2298775A1
1630-EP2298779A1
1630-EP2298783A1
1630-EP2301533A1
1630-EP2301540A1
1630-EP2301922A1
1630-EP2301923A1
1630-EP2301931A1
1630-EP2301937A1
1630-EP2301938A1
1630-EP2305243A1
1630-EP2305248A1
1630-EP2305250A1
1630-EP2305254A1
1630-EP2305636A1
1630-EP2305641A1
1630-EP2305653A1
1630-EP2305663A1
1630-EP2305664A1
1630-EP2305665A1
1630-EP2305668A1
1630-EP2305675A1
1630-EP2305680A2
1630-EP2305681A1
1630-EP2305695A2
1630-EP2305696A2
1630-EP2305697A2
1630-EP2305698A2
1630-EP2308492A1
1630-EP2308510A1
1630-EP2308562A2
1630-EP2308812A2
1630-EP2308828A2
1630-EP2308833A2
1630-EP2308852A1
1630-EP2308861A1
1630-EP2308869A1
1630-EP2308872A1
1630-EP2308873A1
1630-EP2308875A1
1630-EP2308877A1
1630-EP2311453A1
1630-EP2311464A1
1630-EP2311494A1
1630-EP2311806A2
1630-EP2311807A1
1630-EP2311809A1
1630-EP2311821A1
1630-EP2311825A1
1630-EP2311829A1
1630-EP2311831A1
1630-EP2311836A1
1630-EP2311837A1
1630-EP2311838A1
1630-EP2311840A1
1630-EP2311842A2
1630-EP2314295A1
1630-EP2314575A1
1630-EP2314584A1
1630-EP2314586A1
1630-EP2314590A1
1630-EP2314591A1
1630-EP2314593A1
1630-EP2316470A2
1630-EP2316829A1
1630-EP2316831A1
1630-EP2316832A1
1630-EP2316833A1
1630-EP2316834A1
1630-EP2316836A1
1630-EP2371811A2
1630-EP2374454A1
1630-EP2374790A1
1630-EP2374792A1
1630-EP2377849A2
C00392
D00062
X-3269
27808-EP2269993A1
27808-EP2270505A1
27808-EP2277874A1
27808-EP2277880A1
27808-EP2281823A2
27808-EP2284160A1
27808-EP2287155A1
27808-EP2292610A1
27808-EP2292612A2
27808-EP2295406A1
27808-EP2295414A1
27808-EP2295432A1
27808-EP2298731A1
27808-EP2298767A1
27808-EP2298772A1
27808-EP2301938A1
27808-EP2305219A1
27808-EP2308839A1
27808-EP2311822A1
27808-EP2314587A1
AB00443917_06
065M361
SR-01000838849
Q-101039
SR-01000838849-4
D-Mannitol, ACS reagent, for microbiology, >=99.0%
D-Mannitol, meets EP, FCC, USP testing specifications
Mannitol, European Pharmacopoeia (EP) Reference Standard
MANNITOL 5% DEXTROSE 5% IN SODIUM CHLORIDE 0.12%
D-Mannitol, BioUltra, >=99.0% (sum of enantiomers, HPLC)
MANNITOL 15% DEXTROSE 5% IN SODIUM CHLORIDE 0.45%
Mannitol, United States Pharmacopeia (USP) Reference Standard
D-Mannitol, >=99.9999% (metals basis), for boron determination
Mannitol, pharmaceutical secondary standard
traceable to USP and PhEur
123897-58-5
36413-61-3
5149-40-6
75398-80-0
B2090
SR-01000838849-3
Certified Reference Material

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
D-Mannitol
Acacia catechu Willd. Leaf 5
Cocos nucifera L. 4
Coriandrum sativum Linn. 37
Crinum latifolium L.  Leaf 2
Ichnocarpus frutescens Leaf 4
Ixora coccinea L.  Leaf; Root 3 , 10
Scoparia dulcia L Root 15

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
68 activating transcription factor 6 ATF6 Homo sapiens 10.6822 1159516
56 androgen receptor AR Homo sapiens 0.0038 743042
57 estrogen receptor 1 ESR1 Homo sapiens 14.1254 588513
57 estrogen receptor 1 ESR1 Homo sapiens 62.1505 743075
49 estrogen receptor 2 ESR2 Homo sapiens 15.4803 1259377
25 estrogen related receptor alpha ESRRA Homo sapiens 9.7674 1224841
84 geminin, DNA replication inhibitor GMNN Homo sapiens 1.2589 624297
26 GLI family zinc finger 3 GLI3 Homo sapiens 7.6959 1259369
123 L3MBTL1, histone methyl-lysine binding protein L3MBTL1 Homo sapiens 35.4813 485360
28 lamin A/C LMNA Homo sapiens 35.4813 1487
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 0.7696 651741
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 0.0631 588532
54 retinoid X receptor alpha RXRA Homo sapiens 43.6412 1159527
54 retinoid X receptor alpha RXRA Homo sapiens 43.6412 1159531
189 TAR DNA binding protein TARDBP Homo sapiens 35.4813 652104
81 tumor protein p53 TP53 Homo sapiens 77.5854 651631
126 ubiquitin specific peptidase 1 USP1 Homo sapiens 50.1187 743255

10. Chemical Vendors

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349997049Fisher ChemicalSource URLSource DetailM1203Source Record URL
349997050Fisher ChemicalSource URLSource DetailM120500Source Record URL
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349997053Fisher ChemicalSource URLSource DetailM124212Source Record URL
349997054Fisher ChemicalSource URLSource DetailM124500Source Record URL
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57651947Sigma-AldrichSource URLSource Detail63559_SIGMASource Record URL
329759874Sigma-AldrichSource URLSource Detail63560_SIALSource Record URL
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