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
- 29730
- Core Entity Id
- 36227
- Source Entity Count
- 1
- Preferred Name
- Phospholipid
- Name En
- Pubchem Id
- 44319037
- Smiles Canonical
- CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
- Molecular Formula
- C29H61NO10P2
- Molecular Weight
- 645.7520
- Inchikey
- GUBMPMUEZUKTNI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H61NO10P2/c1-6-7-8-9-10-14-17-20-25-41(32,33)40-28(27-39-42(34,35)38-24-22-30(2,3)4)26-37-23-19-16-13-11-12-15-18-21-29(31)36-5/h28H,6-27H2,1-5H3,(H-,32,33,34,35)
- Isomeric Smiles
- CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
- Cas Id
- 131933-70-5
- Ob Score
- 15.4316
- Mol Logp
- 6.2159
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 30
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phospholipid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phospholipid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phospholipid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phospholipid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phospholipid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phospholipid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2-(decyl(hydroxy)phosphoryl)oxy-3-(10-methoxy-10-oxodecoxy)propyl) 2-(trimethylazaniumyl)ethyl phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-{[2-(Decyl-hydroxy-phosphinoyloxy)-3-(9-methoxycarbonyl-nonyloxy)-propoxy]-hydroxy-phosphoryloxy}-ethyl)-trimethyl-ammonium
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-{[2-(Decyl-hydroxy-phosphinoyloxy)-3-(9-methoxycarbonyl-nonyloxy)-propoxy]-hydroxy-phosphoryloxy}-ethyl)-trimethyl-ammonium
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50075320
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50075320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL85557
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL85557
Role
alias
Source
HERB_v2
Preferred
No
Name
Ester of phospholipid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ester of phospholipid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25268771
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25268771
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-[decyl(hydroxy)phosphoryl]oxy-3-(10-methoxy-10-oxodecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-(decyl(hydroxy)phosphoryl)oxy-3-(10-methoxy-10-oxodecoxy)propyl) 2-(trimethylazaniumyl)ethyl phosphate(2-{[2-(Decyl-hydroxy-phosphinoyloxy)-3-(9-methoxycarbonyl-nonyloxy)-propoxy]-hydroxy-phosphoryloxy}-ethyl)-trimethyl-ammoniumBDBM50075320CHEMBL85557Ester of phospholipidSCHEMBL25268771[2-[decyl(hydroxy)phosphoryl]oxy-3-(10-methoxy-10-oxodecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Cross References
Trusted external identifiers retained for this final record.
Cas
131933-70-5
Herb
HBIN039622
Npass
NPC54460
Tcmid
33053
Tcmsp
MOL002705
Sym Map
SMIT04898
Pub Chem
44319037
Tcmbank
TCMBANKIN021595
Etcm Ingredient
phospholipid
Itcmdb Generated
ITX-INGREDIENT-CF8F45C52EA0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H61NO10P2/c1-6-7-8-9-10-14-17-20-25-41(32,33)40-28(27-39-42(34,35)38-24-22-30(2,3)4)26-37-23-19-16-13-11-12-15-18-21-29(31)36-5/h28H,6-27H2,1-5H3,(H-,32,33,34,35)
Mol Wt
645.7520000000003
Cas Id
131933-70-5
Smiles
CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
Mol Log P
6.215900000000006
Version
v1,v2
In Ch Ikey
GUBMPMUEZUKTNI-UHFFFAOYSA-N
Ob Score
15.4315659815.43156615.432
Suppress
0
Num Hdonors
1
Drug Likeness
0.041
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
Molecule Weight
673.89
Canonical Smiles
CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
Herb Alias Names
Ester of phospholipidCHEMBL85557(2-(decyl(hydroxy)phosphoryl)oxy-3-(10-methoxy-10-oxodecoxy)propyl) 2-(trimethylazaniumyl)ethyl phosphate[2-[decyl(hydroxy)phosphoryl]oxy-3-(10-methoxy-10-oxodecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphateSCHEMBL25268771BDBM50075320(2-{[2-(Decyl-hydroxy-phosphinoyloxy)-3-(9-methoxycarbonyl-nonyloxy)-propoxy]-hydroxy-phosphoryloxy}-ethyl)-trimethyl-ammonium
Molecular Weight
673.380
Molecular Weight
673.89
Molecular Formula
C31H56N5O9P
Molecular Formula
C29H61NO10P2
Num Rotatable Bonds
30
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.034