ITCMDBv1
IngredientID 9073

9,12-(z,z)-octadecadienoic acid

C41H78NO8P

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9073
Core Entity Id
13252
Source Entity Count
1
Preferred Name
9,12-(z,z)-octadecadienoic acid
Name En
Pubchem Id
9546749
Smiles Canonical
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
Molecular Formula
C41H78NO8P
Molecular Weight
744.0480
Inchikey
YDTWOEYVDRKKCR-KNERPIHHSA-N
Inchi
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Cas Id
Ob Score
Mol Logp
11.6087
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
39
Drug Likeness
0.0270
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
9,12-(Z,Z)-octadecadienoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9,12-(z,z)-octadecadienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9,12-(z,z)-octadecadienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-stearoyl-2-linoleoyl-GPE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-stearoyl-2-linoleoyl-GPE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
Role
alias
Source
HERB_v2
Preferred
No
Name
18:0-18:2 PE
Role
alias
Source
itcmdb_public
Preferred
No
Name
18:0-18:2 PE
Role
alias
Source
HERB_v2
Preferred
No
Name
7266-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7266-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
PE(18:0/18:2(9Z,12Z))
Role
alias
Source
HERB_v2
Preferred
No
Name
PE(18:0/18:2(9Z,12Z))
Role
alias
Source
itcmdb_public
Preferred
No
Name
PE(18:0/18:2)
Role
alias
Source
itcmdb_public
Preferred
No
Name
PE(18:0/18:2)
Role
alias
Source
HERB_v2
Preferred
No
Name
PE(18:0/18:2n6)
Role
alias
Source
HERB_v2
Preferred
No
Name
PE(18:0/18:2n6)
Role
alias
Source
itcmdb_public
Preferred
No
Name
PE(18:0/18:2w6)
Role
alias
Source
HERB_v2
Preferred
No
Name
PE(18:0/18:2w6)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearin, 2-linoleo-1-, 3-phosphate, 2-aminoethyl ester, D-(-
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearin, 2-linoleo-1-, 3-phosphate, 2-aminoethyl ester, D-(-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-stearoyl-2-linoleoyl-GPE1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine18:0-18:2 PE7266-53-7PE(18:0/18:2(9Z,12Z))PE(18:0/18:2)PE(18:0/18:2n6)PE(18:0/18:2w6)Stearin, 2-linoleo-1-, 3-phosphate, 2-aminoethyl ester, D-(-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014007
Tcmid
34531
Pub Chem
9546749
Tcmbank
TCMBANKIN031608

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1
Mol Wt
744.0479999999994
Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
Mol Log P
11.60869999999999
In Ch Ikey
YDTWOEYVDRKKCR-KNERPIHHSA-N
Num Hdonors
2
Drug Likeness
0.027
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
Herb Alias Names
1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine7266-53-7PE(18:0/18:2)PE(18:0/18:2(9Z,12Z))PE(18:0/18:2n6)PE(18:0/18:2w6)18:0-18:2 PE[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoateStearin, 2-linoleo-1-, 3-phosphate, 2-aminoethyl ester, D-(-1-stearoyl-2-linoleoyl-GPE
Molecular Formula
C41H78NO8P
Molecular Formula
C41H78NO8P
Num Rotatable Bonds
39