Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17497
- Core Entity Id
- 22617
- Source Entity Count
- 1
- Preferred Name
- Docosahexaenoic acid(dha)
- Name En
- Pubchem Id
- 45934466
- Smiles Canonical
- CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
- Molecular Formula
- C22H32O2
- Molecular Weight
- 328.4960
- Inchikey
- MBMBGCFOFBJSGT-MRQLBRKVSA-N
- Inchi
- InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,13-12-,16-15-,19-18-
- Isomeric Smiles
- CC/C=C\C/C=C\C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.5489
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Docosahexaenoic acid(DHA)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Docosahexaenoic acid(dha)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Docosahexaenoic acid(dha)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6217-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6217-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18274991
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18274991
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6217-54-5SCHEMBL18274991
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024351
Tcmid
36447
Pub Chem
45934466
Tcmbank
TCMBANKIN009942
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,13-12-,16-15-,19-18-
Mol Wt
328.4960000000001
Smiles
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
Mol Log P
6.548900000000006
In Ch Ikey
MBMBGCFOFBJSGT-MRQLBRKVSA-N
Num Hdonors
1
Drug Likeness
0.367
Num Hacceptors
1
Isomeric Smiles
CC/C=C\C/C=C\C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O
Canonical Smiles
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
Herb Alias Names
SCHEMBL182749916217-54-5
Molecular Weight
328.5 g/mol
Molecular Formula
C22H32O2
Molecular Formula
C22H32O2
Num Rotatable Bonds
14