Structure Database (LMSD)

Systematic Name
Petunidin 3-[6-(rhamnosyl)-2-(xylosyl)glucoside]
Synonyms
LM ID
LMPK12010371
Formula
C33H41O20
Exact Mass
Calculate m/z
757.219125
Status
Active
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)
WIRDGPKKXIGASY-DZHPYKGLSA-O
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-21(38)25(42)28(45)31(49-10)48-9-20-24(41)26(43)30(53-32-27(44)23(40)16(37)8-47-32)33(52-20)51-19-7-13-14(35)5-12(34)6-17(13)50-29(19)11-3-15(36)22(39)18(4-11)46-2/h3-7,10,16,20-21,23-28,30-33,37-38,40-45H,8-9H2,1-2H3,(H3-,34,35,36,39)/p+1/t10-,16+,20+,21-,23-,24+,25+,26-,27+,28+,30+,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0024
PubChem CID
101029603

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 628.60
Topological Polar Surface Area 324.88
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 2.28
Molar Refractivity 179.66

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Created at
-
Updated at
29th Sep 2021