ITCMDBv1
IngredientID 24320

Lecithin

C22H44NO8P

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 13Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24320
Core Entity Id
30220
Source Entity Count
1
Preferred Name
Lecithin
Name En
Pubchem Id
5287971
Smiles Canonical
CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
Molecular Formula
C22H44NO8P
Molecular Weight
481.5670
Inchikey
JLPULHDHAOZNQI-ZTIMHPMXSA-N
Inchi
InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3
Isomeric Smiles
CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
Cas Id
8002-43-5
Ob Score
0.2669
Mol Logp
10.9440
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
20
Drug Likeness
0.0200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lecithin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phosphatidylcholine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lecithin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lecithin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lecithin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phosphatidylcholine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phosphatidylcholine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phosphatidylcholine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lecithin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lecithin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phosphatidylcholine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phosphatidylcholine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Lignoceryl-2-eicsoate
Role
alias
Source
TCMBank
Preferred
No
Name
1-Lignoceryl-2-eicsoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Lignoceryl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Lignoceryl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine
Role
alias
Source
TCMBank
Preferred
No
Name
1-Lignoceryl-2-eicsoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Lignoceryl-2-eicsoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
17708-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
17708-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8002-43-5
Role
alias
Source
HERB_v2
Preferred
No
Name
8002-43-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-049367
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-049367
Role
alias
Source
itcmdb_public
Preferred
No
Name
PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
Role
alias
Source
HERB_v2
Preferred
No
Name
PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD086601
Role
alias
Source
HERB_v2
Preferred
No
Name
PD086601
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phosphatidylcholine(16:0/18:2w6)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phosphatidylcholine(16:0/18:2w6)
Role
alias
Source
HERB_v2
Preferred
No
Name
Soybean lecithin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soybean lecithin
Role
alias
Source
HERB_v2
Preferred
No
Name
Soybean phospholipid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soybean phospholipid
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
phosphatidyl choline
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Phosphatidylcholine1-Lignoceryl-2-eicsoate1-Lignoceryl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine1-Lignoceryl-2-eicsoic acid1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine17708-90-68002-43-5DB-049367PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINEPD086601Phosphatidylcholine(16:0/18:2w6)Soybean lecithinSoybean phospholipid[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphatephosphatidyl choline

Cross References

Trusted external identifiers retained for this final record.

Cas
8002-43-5
Herb
HBIN032833HBIN039615
Npass
NPC175048
Tcmid
236772501133099
Tcmsp
MOL001943MOL008149MOL008290MOL011415
Sym Map
SMIT00340SMIT00478
Tcm Id
1791
Pub Chem
5287971534817759826496
Tcmbank
TCMBANKIN001719TCMBANKIN033920
Etcm Ingredient
lecithinphosphatidylcholine
Itcmdb Generated
ITX-INGREDIENT-8750C3EEFD6CITX-INGREDIENT-9CEB265D0EEE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredientsOther ingredients,Metabolic ingredients
In Ch I
InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1
Mol Wt
481.5670000000005758.0749999999995
Cas Id
8002-43-5
Smiles
CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Mol Log P
10.943999999999993.590000000000002
Version
v1,v2
In Ch Ikey
JLPULHDHAOZNQI-ZTIMHPMXSA-NRBFSPQDASPEAID-UHFFFAOYSA-N
Ob Score
0.2669080.2669082510.26713.53513.53505413.53505422
Suppress
0
Num Hdonors
0
Drug Likeness
0.020.112
Num Hacceptors
8
Isomeric Smiles
CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Molecule Weight
314.29758.2
Canonical Smiles
CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Herb Alias Names
8002-43-517708-90-6Soybean phospholipid1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholineSoybean lecithinPALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphatePhosphatidylcholine(16:0/18:2w6)
Molecular Weight
678.510757.560
Molecular Weight
314.29880.3 g/mol
Molecular Formula
C36H73NO8P+C42H80NO8P
Molecular Formula
C52H98NO7P
Molecular Formula
C22H44NO8PC42H80NO8P
Num Rotatable Bonds
2038
Fda Maximum Daily Dose (Fdamdd)
0.8920.931
Quantitative Estimate Of Drug Likeness（Qed）
0.0200.029