Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2706
- Core Entity Id
- 6196
- Source Entity Count
- 1
- Preferred Name
- (2s)-3-cetyloxypropane-1,2-diol
- Name En
- Pubchem Id
- 10448487
- Smiles Canonical
- CCCCCCCCCCCCCCCCOCC(CO)O
- Molecular Formula
- C19H40O3
- Molecular Weight
- 316.5260
- Inchikey
- OOWQBDFWEXAXPB-IBGZPJMESA-N
- Inchi
- InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCOC[C@H](CO)O
- Cas Id
- 506-03-6
- Ob Score
- 9.8545
- Mol Logp
- 4.8375
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-3-Cetyloxypropane-1,2-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-3-Cetyloxypropane-1,2-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-3-cetyloxypropane-1,2-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-3-cetyloxypropane-1,2-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-3-cetyloxypropane-1,2-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-3-cetyloxypropane-1,2-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-3-hexadecoxypropane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-hexadecoxypropane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3-hexadecoxypropane-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-3-(Hexadecyloxy)propane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3-(Hexadecyloxy)propane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Propanediol, 3-(hexadecyloxy)-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Propanediol, 3-(hexadecyloxy)-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexadecylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexadecylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-Hexadecyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-Hexadecyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hexadecyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hexadecyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
506-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
506-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19H40O3
Role
alias
Source
HERB_v2
Preferred
No
Name
C19H40O3
Role
alias
Source
itcmdb_public
Preferred
No
Name
MG(O-16:0/0:0/0:0)
Role
alias
Source
HERB_v2
Preferred
No
Name
MG(O-16:0/0:0/0:0)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UJ10V6YY6H
Role
alias
Source
HERB_v2
Preferred
No
Name
UJ10V6YY6H
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-3-hexadecoxypropane-1,2-diol(S)-3-(Hexadecyloxy)propane-1,2-diol1,2-Propanediol, 3-(hexadecyloxy)-, (2S)-1-Hexadecylglycerol1-O-Hexadecyl-sn-glycerol1-hexadecyl-sn-glycerol506-03-6C19H40O3MG(O-16:0/0:0/0:0)UJ10V6YY6H
Cross References
Trusted external identifiers retained for this final record.
Cas
506-03-6
Herb
HBIN006618
Tcmsp
MOL009197
Sym Map
SMIT10361
Pub Chem
10448487
Tcmbank
TCMBANKIN031795
Etcm Ingredient
(2S)-3-cetyloxypropane-1,2-diol
Itcmdb Generated
ITX-INGREDIENT-7664C4EB7699
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
Mol Wt
316.526
Cas Id
506-03-6
Smiles
CCCCCCCCCCCCCCCCOCC(CO)O
Mol Log P
4.837500000000006
Version
v1,v2
In Ch Ikey
OOWQBDFWEXAXPB-IBGZPJMESA-N
Ob Score
9.8545319079.8545329.855
Suppress
0
Num Hdonors
2
Drug Likeness
0.356
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCOC[C@H](CO)O
Molecule Weight
316.59
Canonical Smiles
CCCCCCCCCCCCCCCCOCC(CO)O
Herb Alias Names
1-O-Hexadecyl-sn-glycerol506-03-6(S)-3-(Hexadecyloxy)propane-1,2-diol(2S)-3-hexadecoxypropane-1,2-diol1-hexadecyl-sn-glycerol1,2-Propanediol, 3-(hexadecyloxy)-, (2S)-UJ10V6YY6H1-HexadecylglycerolMG(O-16:0/0:0/0:0)C19H40O3
Molecular Weight
316.300
Molecular Weight
316.52
Molecular Formula
C19H40O3
Molecular Formula
C19H40O3
Molecular Formula
C19H40O3
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.356