ITCMDBv1
IngredientID 49107

(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol

C43H78O10

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Relationship Network

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

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
49107
Core Entity Id
92118
Source Entity Count
1
Preferred Name
(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol
Name En
Pubchem Id
101986482
Smiles Canonical
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C43H78O10
Molecular Weight
755.0000
Inchikey
MZJVEEJEYSKNPH-OSTDEYQUSA-N
Inchi
InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
11.0000
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
37
Drug Likeness
Polar Surface Area
152.0000
Molecular Volume
572.0000
Alogp
11.0000

Names

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

Name
(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枸杞
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lycium barbarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

枸杞Lycium barbarum13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN030520
Etcm Ingredient
(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol
Itcmdb Generated
ITX-INGREDIENT-39DE17DA0DBBITX-INGREDIENT-60D0E90A7E94

Attributes

Merged source attributes and domain-specific metadata.

Alog P
11
Smiles
[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H] )/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C ([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
43
N Count
0
O Count
10
P Count
0
S Count
0
Tcm Name
枸杞
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/枸杞/Structure/(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol.mol2
Tcm Name En
Lycium barbarum
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
4
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Num H Acceptors
10
Molecular Weight
754.560
Molecular Volume
572
Molecular Weight
755
Molecular Formula
C43H78O10
Molecular Formula
C43H78O10
Num Rotatable Bonds
37
Molecular Polar Surface Area
152
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.028