Relationship Network
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Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2675
- Core Entity Id
- 6162
- Source Entity Count
- 1
- Preferred Name
- [(2s)-2,3-dihydroxypropyl] octanoate
- Name En
- Pubchem Id
- 3085369
- Smiles Canonical
- CCCCCCCC(=O)OCC(CO)O
- Molecular Formula
- C11H22O4
- Molecular Weight
- 218.2930
- Inchikey
- GHBFNMLVSPCDGN-JTQLQIEISA-N
- Inchi
- InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
- Isomeric Smiles
- CCCCCCCC(=O)OC[C@H](CO)O
- Cas Id
- 68132-29-6
- Ob Score
- 22.2750
- Mol Logp
- 1.2433
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(2S)-2,3-Dihydroxypropyl] Octanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2S)-2,3-Dihydroxypropyl] Octanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S)-2,3-dihydroxypropyl] octanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2S)-2,3-dihydroxypropyl] octanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2s)-2,3-dihydroxypropyl] octanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2s)-2,3-dihydroxypropyl] octanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-1-O-octanoylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-1-O-octanoylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2,3-dihydroxypropyl octanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2,3-dihydroxypropyl octanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(C10-C12) Fatty acids, glycerol ester
Role
alias
Source
TCMBank
Preferred
No
Name
1-octanoyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-octanoyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1WV
Role
alias
Source
itcmdb_public
Preferred
No
Name
1WV
Role
alias
Source
HERB_v2
Preferred
No
Name
68132-29-6
Role
alias
Source
TCMBank
Preferred
No
Name
68132-29-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
68132-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:85242
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:85242
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 268-636-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 268-636-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 268-636-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerides, C10-12
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerides, C10-12
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycerides, C10-12
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD132446
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD132446
Role
alias
Source
HERB_v2
Preferred
No
Name
octanoic acid [(2S)-2,3-dihydroxypropyl] ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-1-O-octanoylglycerol(2S)-2,3-dihydroxypropyl octanoate(C10-C12) Fatty acids, glycerol ester1-octanoyl-sn-glycerol1WV68132-29-6CHEBI:85242EINECS 268-636-3Glycerides, C10-12PD132446octanoic acid [(2S)-2,3-dihydroxypropyl] ester
Cross References
Trusted external identifiers retained for this final record.
Cas
68132-29-6
Herb
HBIN006582
Tcmsp
MOL002685
Sym Map
SMIT04883
Pub Chem
3085369
Tcmbank
TCMBANKIN007890
Etcm Ingredient
[(2S)-2,3-dihydroxypropyl] octanoate
Itcmdb Generated
ITX-INGREDIENT-3FEA584D97E9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
Mol Wt
218.293
Cas Id
68132-29-6
Smiles
CCCCCCCC(=O)OCC(CO)O
Mol Log P
1.2433
Version
v1,v2
In Ch Ikey
GHBFNMLVSPCDGN-JTQLQIEISA-N
Ob Score
22.27522.27511722.27511732
Suppress
0
Num Hdonors
2
Drug Likeness
0.451
Num Hacceptors
4
Isomeric Smiles
CCCCCCCC(=O)OC[C@H](CO)O
Molecule Weight
218.33
Canonical Smiles
CCCCCCCC(=O)OCC(CO)O
Herb Alias Names
Glycerides, C10-12(2S)-2,3-dihydroxypropyl octanoate1-octanoyl-sn-glycerolEINECS 268-636-368132-29-61WV(2S)-1-O-octanoylglycerolCHEBI:85242PD132446
Molecular Weight
218.150
Molecular Weight
218.29 g/mol
Molecular Formula
C11H22O4
Molecular Formula
C11H22O4
Molecular Formula
C11H22O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.451