Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29728
- Core Entity Id
- 36225
- Source Entity Count
- 1
- Preferred Name
- Phosphatidyl glycerol
- Name En
- Pubchem Id
- 44566653
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC
- Molecular Formula
- C40H75O10P
- Molecular Weight
- 747.0040
- Inchikey
- ATBOMIWRCZXYSZ-XZBBILGWSA-N
- Inchi
- InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11+,18-17+
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
- Cas Id
- Ob Score
- Mol Logp
- 10.2230
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 38
- Drug Likeness
- 0.0240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phosphatidyl Glycerol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phosphatidyl Glycerol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phosphatidyl glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phosphatidyl glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phosphatidyl glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1-(2,3-dihydroxypropoxy(hydroxy)phosphoryl)oxy-3-hexadecanoyloxypropan-2-yl) (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1-(2,3-dihydroxypropoxy(hydroxy)phosphoryl)oxy-3-hexadecanoyloxypropan-2-yl) (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATBOMIWRCZXYSZ-XZBBILGWSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATBOMIWRCZXYSZ-XZBBILGWSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292393
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292393
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507352
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507352
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycerol, Phosphatidyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycerol, Phosphatidyl
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1-(2,3-dihydroxypropoxy(hydroxy)phosphoryl)oxy-3-hexadecanoyloxypropan-2-yl) (9E,12E)-octadeca-9,12-dienoateATBOMIWRCZXYSZ-XZBBILGWSA-NBDBM50292393CHEMBL507352Glycerol, Phosphatidyl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039617
Npass
NPC489083
Tcmid
38877
Sym Map
SMIT26100
Pub Chem
44566653
Tcmbank
TCMBANKIN015723
Itcmdb Generated
ITX-INGREDIENT-1B019BFDCBE8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11+,18-17+
Mol Wt
747.0039999999995
Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC
Mol Log P
10.223
Version
v2
In Ch Ikey
ATBOMIWRCZXYSZ-XZBBILGWSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.024
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC
Herb Alias Names
CHEMBL507352Glycerol, Phosphatidyl(1-(2,3-dihydroxypropoxy(hydroxy)phosphoryl)oxy-3-hexadecanoyloxypropan-2-yl) (9E,12E)-octadeca-9,12-dienoate[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoateATBOMIWRCZXYSZ-XZBBILGWSA-NBDBM50292393
Molecular Weight
747 g/mol
Molecular Formula
C40H75O10P
Molecular Formula
C40H75O10P
Num Rotatable Bonds
38