Structure Database (LMSD)

Common Name
Apigenin 7-sophorotrioside
Systematic Name
5,7,4'-Trihydroxyflavone 7-sophorotrioside
Synonyms
LM ID
LMPK12110393
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
BBASQFOHFSQHNF-QCYUAZGFSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c34-8-18-22(40)25(43)28(46)31(49-18)52-30-27(45)24(42)20(10-36)51-33(30)53-29-26(44)23(41)19(9-35)50-32(29)47-13-5-14(38)21-15(39)7-16(48-17(21)6-13)11-1-3-12(37)4-2-11/h1-7,18-20,22-38,40-46H,8-10H2/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0059
PubChem CID
44257849

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.75
Molar Refractivity 180.17

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Created at
-
Updated at
10th Dec 2021