Structure Database (LMSD)

Systematic Name
Petunidin 3-glucoside-5-(6''-acetylglucoside)
Synonyms
LM ID
LMPK12010366
Formula
C30H35O18
Exact Mass
Calculate m/z
683.182345
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/
Pelargonium (#4030)
Magnoliopsida (#3398)
Pigment chemistry and colour of Pelargonium flowers,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
BPHSJTQXYOIEMV-PWZIMACXSA-O
InChi (Click to copy)
InChI=1S/C30H34O18/c1-10(32)43-9-20-23(37)25(39)27(41)29(48-20)45-16-6-12(33)5-15-13(16)7-18(46-30-26(40)24(38)22(36)19(8-31)47-30)28(44-15)11-3-14(34)21(35)17(4-11)42-2/h3-7,19-20,22-27,29-31,36-41H,8-9H2,1-2H3,(H2-,33,34,35)/p+1/t19-,20-,22-,23-,24+,25+,26-,27-,29-,30-/m1/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](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](COC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0019
PubChem CID
101940278

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 568.84
Topological Polar Surface Area 290.19
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.87
Molar Refractivity 162.04

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Created at
-
Updated at
11th Feb 2021