Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17496
- Core Entity Id
- 22616
- Source Entity Count
- 1
- Preferred Name
- Docosahexaenoic acid
- Name En
- Pubchem Id
- 15608515
- Smiles Canonical
- C1C(C(C(OC1(C(=O)O)O)C(=O)O)O)O
- Molecular Formula
- C22H32O2
- Molecular Weight
- 328.4960
- Inchikey
- MBMBGCFOFBJSGT-KUBAVDMBSA-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
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Docosahexaenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Docosahexaenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Docosahexaenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
docosahexaenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6217-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6217-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Cervonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cervonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DHA
Role
alias
Source
TCMBank
Preferred
No
Name
Doconexent
Role
alias
Source
itcmdb_public
Preferred
No
Name
Doconexent
Role
alias
Source
HERB_v2
Preferred
No
Name
Doconexento
Role
alias
Source
itcmdb_public
Preferred
No
Name
Doconexento
Role
alias
Source
HERB_v2
Preferred
No
Name
Doconexentum
Role
alias
Source
HERB_v2
Preferred
No
Name
Doconexentum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Docosahexaenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Docosahexaenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Doxonexent
Role
alias
Source
itcmdb_public
Preferred
No
Name
Doxonexent
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4,7,10,13,16,19-Docosahexaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4,7,10,13,16,19-Docosahexaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
docosahexaenoic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid6217-54-5Cervonic acidDHADoconexentDoconexentoDoconexentumDocosahexaenoateDoxonexentcis-4,7,10,13,16,19-Docosahexaenoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024350
Tcmid
33072
Sym Map
SMIT23658
Tcm Id
139831398413985147301473115081150821543619059
Pub Chem
15608515445580
Tcmbank
TCMBANKIN012801
Itcmdb Generated
ITX-INGREDIENT-224A1FD43869
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
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
C1C(C(C(OC1(C(=O)O)O)C(=O)O)O)O
Mol Log P
6.548900000000006
Version
v2
In Ch Ikey
MBMBGCFOFBJSGT-KUBAVDMBSA-N
Suppress
0
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
DoconexentCervonic acid6217-54-5cis-4,7,10,13,16,19-Docosahexaenoic acidDocosahexaenoateDoconexentumDoconexentoDoxonexent(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Molecular Weight
222.15 g/mol
Molecular Formula
C7H10O8
Molecular Formula
C22H32O2
Num Rotatable Bonds
14