Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29726
- Core Entity Id
- 36222
- Source Entity Count
- 1
- Preferred Name
- Phosphatdic acid
- Name En
- Pubchem Id
- 25163993
- Smiles Canonical
- C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)OC=O
- Molecular Formula
- C11H19O13P
- Molecular Weight
- 228.0930
- Inchikey
- GUBXYMKIJFOYOA-WSRCIYAPSA-N
- Inchi
- InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1
- Isomeric Smiles
- C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=O
- Cas Id
- 97281-52-2
- Ob Score
- 19.3180
- Mol Logp
- -1.1897
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phosphatdic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phosphatidylinositol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phosphatdic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phosphatdic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phosphatdic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phosphatidylinositol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phosphatidylinositol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phosphatidylinositol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phosphatdic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phosphatidylinositol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phosphatidylinositol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2-formyloxy-3-phosphonooxypropyl) formate
Role
alias
Source
TCMBank
Preferred
No
Name
(2-formyloxy-3-phosphonooxypropyl) formate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3-Phosphatidyl)-1-D-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
(3-Phosphatidyl)-1-D-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Phosphatidyl-1D-myo-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phosphatidyl-1D-myo-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Phosphatidyl-D-myo-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Phosphatidyl-D-myo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phosphatidyl-D-myo-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phosphatidyl-D-myo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phosphatidyl-myo-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phosphatidyl-myo-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NUST0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUST0
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phosphatidyl-1D-myo-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
Phosphatidyl-1D-myo-inositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phosphatidylinositol
Role
alias
Source
TCMBank
Preferred
No
Name
Phosphatidylinositol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phosphatidylinositols, soya
Role
alias
Source
TCMBank
Preferred
No
Name
phosphatidylinositol_qt
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phosphatidylinositol(2-formyloxy-3-phosphonooxypropyl) formate(3-Phosphatidyl)-1-D-inositol1-Phosphatidyl-1D-myo-inositol1-Phosphatidyl-D-myo-inositol1-Phosphatidyl-myo-inositolAC1NUST0Phosphatidyl-1D-myo-inositolPhosphatidylinositols, soyaphosphatidylinositol_qt
Cross References
Trusted external identifiers retained for this final record.
Cas
97281-52-2
Herb
HBIN039613HBIN039618
Npass
NPC133765
Tcmid
2329025184
Tcmsp
MOL007349MOL008246MOL008248MOL011430
Sym Map
SMIT00265SMIT00345
Tcm Id
17891792
Pub Chem
2516399353477912
Tcmbank
TCMBANKIN015594TCMBANKIN032999
Etcm Ingredient
phosphatidylinositol
Itcmdb Generated
ITX-INGREDIENT-45A183D64D89
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1InChI=1S/C5H9O8P/c6-3-11-1-5(12-4-7)2-13-14(8,9)10/h3-5H,1-2H2,(H2,8,9,10)/t5-/m1/s1
Mol Wt
228.093390.2340000000002
Cas Id
97281-52-2
Smiles
C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)OC=O
Mol Log P
-1.1897-3.978699999999998
Version
v1,v2
In Ch Ikey
GUBXYMKIJFOYOA-WSRCIYAPSA-NYOMDOOYNZDMRMW-RXMQYKEDSA-N
Ob Score
19.31819.3183486619.3183498.9625798.9625790678.963
Suppress
0
Num Hdonors
26
Drug Likeness
0.1550.393
Num Hacceptors
126
Isomeric Smiles
C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=OC([C@H](COP(=O)(O)O)OC=O)OC=O
Molecule Weight
228.11867.29
Canonical Smiles
C(C(COP(=O)(O)O)OC=O)OC=OC(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)OC=O
Molecular Weight
866.590
Molecular Weight
228.11390.23 g/mol
Molecular Formula
C45H87O13P
Molecular Formula
C11H19O13P
Molecular Formula
C11H19O13PC5H9O8P
Num Rotatable Bonds
108
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.022