Structure Database (LMSD)

Common Name
Hirsutin
Systematic Name
3,5,4'-Trihydroxy-7,3',5'-trimethoxyflavylium 3,5-diglucoside
Synonyms
LM ID
LMPK12010418
Formula
C30H37O17
Exact Mass
Calculate m/z
669.20308
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
TVLYGBFZDPPZFR-PWZIMACXSA-O
InChi (Click to copy)
InChI=1S/C30H36O17/c1-40-12-6-14-13(15(7-12)44-29-26(38)24(36)22(34)19(9-31)46-29)8-18(45-30-27(39)25(37)23(35)20(10-32)47-30)28(43-14)11-4-16(41-2)21(33)17(5-11)42-3/h4-8,19-20,22-27,29-32,34-39H,9-10H2,1-3H3/p+1/t19-,20-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7ACIGL0001
PubChem CID
102273905

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 562.69
Topological Polar Surface Area 262.12
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 1.90
Molar Refractivity 162.27

Admin

Created at
-
Updated at
9th Dec 2021