ITCMDBv1
IngredientID 50887

(2S)-3-O-(9Z,12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside

C27H48O9

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
50887
Core Entity Id
93898
Source Entity Count
1
Preferred Name
(2S)-3-O-(9Z,12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside
Name En
Pubchem Id
44631961
Smiles Canonical
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C27H48O9
Molecular Weight
517.0000
Inchikey
LBHUIJRTHBBWHP-GRVKTFRUSA-N
Inchi
InChI=1S/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h6-7,9-10,21-22,24-29,31-33H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.0000
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
21
Drug Likeness
Polar Surface Area
146.0000
Molecular Volume
368.0000
Alogp
4.0000

Names

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

Name
(2S)-3-O-(9Z,12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-3-O-(9Z,12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN036153
Etcm Ingredient
(2S)-3-O-(9Z,12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside
Itcmdb Generated
ITX-INGREDIENT-099830F5A6F5ITX-INGREDIENT-E01A5DB363C1

Attributes

Merged source attributes and domain-specific metadata.

Alog P
4
Smiles
[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@](O[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])=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])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
27
N Count
0
O Count
9
P Count
0
S Count
0
Tcm Name
狗脊
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/狗脊/Structure/(2S)-3-O-(9Z,12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside.mol2
Tcm Name En
Cibotium barometz
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
Num H Donors
5
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Num H Acceptors
9
Molecular Weight
516.330
Molecular Volume
368
Molecular Weight
517
Molecular Formula
C27H48O9
Molecular Formula
C27H48O9
Num Rotatable Bonds
21
Molecular Polar Surface Area
146
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.094