Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 8Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37397
- Core Entity Id
- 56161
- Source Entity Count
- 1
- Preferred Name
- 10,13-octadecadienoic acid
- Name En
- Pubchem Id
- 54284936
- Smiles Canonical
- CCCCC=CCC=CCCCCCCCCC(=O)O
- Molecular Formula
- C18H32O2
- Molecular Weight
- 280.4520
- Inchikey
- ZODRLJLUCBBQSJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20)
- Isomeric Smiles
- CCCCC=CCC=CCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.8845
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10,13- Octadecadienoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
10,13- octadecadienoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10,13-Octadecadienoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10,13-octadecadienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10,13-octadecadienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10,13-Octadecadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01031105
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01031105
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZODRLJLUCBBQSJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZODRLJLUCBBQSJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10E,13E)-Octadeca-10,13-Dienoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(10E,13E)-octadeca-10,13-dienoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(10e,13e)-octadeca-10,13-dienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL6901518
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10,13- Octadecadienoic AcidLMFA01031105ZODRLJLUCBBQSJ-UHFFFAOYSA-N(10E,13E)-Octadeca-10,13-Dienoic AcidSCHEMBL6901518
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000019HBIN000108
Npass
NPC82981
Tcmid
159314114541146
Tcmsp
MOL010424
Sym Map
SMIT20294SMIT11475
Pub Chem
5428493622457197
Tcmbank
TCMBANKIN029385TCMBANKIN023571
Etcm Ingredient
10,13-Octadecadienoic acid(10E,13E)-octadeca-10,13-dienoic acid
Itcmdb Generated
ITX-INGREDIENT-7194AFFCFBDEITX-INGREDIENT-839CEC770F36ITX-INGREDIENT-0D4F7A08F018
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20)
Mol Wt
280.4519999999999
Smiles
CCCCC=CCC=CCCCCCCCCC(=O)O
Mol Log P
5.884500000000005
Version
v2
In Ch Ikey
ZODRLJLUCBBQSJ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.318
Num Hacceptors
1
Isomeric Smiles
CCCCC=CCC=CCCCCCCCCC(=O)O
Molecule Weight
280.5
Canonical Smiles
CCCCC=CCC=CCCCCCCCCC(=O)O
Herb Alias Names
ZODRLJLUCBBQSJ-UHFFFAOYSA-NLMFA01031105
Molecular Weight
294.260
Molecular Weight
280.4 g/mol
Molecular Formula
C19H34O2
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.224