Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32247
- Core Entity Id
- 39033
- Source Entity Count
- 1
- Preferred Name
- (s)-3-hydroxypalmitic acid
- Name En
- Pubchem Id
- 10989404
- Smiles Canonical
- CCCCCCCCCCCCCC(CC(=O)O)O
- Molecular Formula
- C16H32O3
- Molecular Weight
- 272.4290
- Inchikey
- CBWALJHXHCJYTE-HNNXBMFYSA-N
- Inchi
- InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCC[C@@H](CC(=O)O)O
- Cas Id
- 2398-34-7
- Ob Score
- 18.8677
- Mol Logp
- 4.5231
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.4570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-3-Hydroxypalmitic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-3-Hydroxypalmitic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-3-hydroxypalmitic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-3-hydroxypalmitic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-3-hydroxypalmitic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-3-hydroxypalmitic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S)-3-hydroxyhexadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-hydroxyhexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3-hydroxyhexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-hydroxypalmitic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-beta-hydroxypalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-beta-hydroxypalmitic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-beta-hydroxypalmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-3-hydroxyhexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-3-hydroxyhexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3S-hydroxyhexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3S-hydroxyhexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3S-hydroxypalmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3S-hydroxypalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
83780-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
83780-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:37250
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:37250
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37250
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01050365
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01050365
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6232663
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6232663
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S)-3-hydroxyhexadecanoic acid(3S)-3-hydroxypalmitic acid(S)-beta-hydroxypalmitic acid(s)-3-hydroxyhexadecanoic acid3S-hydroxyhexadecanoic acid3S-hydroxypalmitic acid83780-74-9CHEBI:37250LMFA01050365SCHEMBL6232663
Cross References
Trusted external identifiers retained for this final record.
Cas
2398-34-7
Herb
HBIN042704
Npass
NPC112995
Tcmsp
MOL013162
Sym Map
SMIT13854
Pub Chem
10989404
Tcmbank
TCMBANKIN024689
Etcm Ingredient
(S)-3-hydroxypalmitic acid
Itcmdb Generated
ITX-INGREDIENT-76FD3BEC5017
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1
Mol Wt
272.4289999999999
Cas Id
2398-34-7
Smiles
CCCCCCCCCCCCCC(CC(=O)O)O
Mol Log P
4.523100000000004
Version
v1,v2
In Ch Ikey
CBWALJHXHCJYTE-HNNXBMFYSA-N
Ob Score
18.86774518.8677450818.868
Suppress
0
Num Hdonors
2
Drug Likeness
0.457
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCC[C@@H](CC(=O)O)O
Molecule Weight
272.48
Canonical Smiles
CCCCCCCCCCCCCC(CC(=O)O)O
Herb Alias Names
(S)-beta-hydroxypalmitic acid3S-hydroxypalmitic acid3S-hydroxyhexadecanoic acid(3S)-3-hydroxyhexadecanoic acid(s)-3-hydroxyhexadecanoic acidSCHEMBL6232663CHEBI:37250LMFA0105036583780-74-9
Molecular Weight
272.240
Molecular Weight
272.42
Molecular Formula
C16H32O3
Molecular Formula
C16H32O3
Molecular Formula
C16H32O3
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.087
Quantitative Estimate Of Drug Likeness（Qed）
0.457