Structure Database (LMSD)

Systematic Name
Pelargonidin 3-O-[2-O-(β-D-xylopyranosyl)-6-O-(methyl-malonyl)-β-D-galactopyranoside]
Synonyms
LM ID
LMPK12010013
Formula
C30H33O17
Exact Mass
Calculate m/z
665.17178
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)
UESAMCVFZZGZKM-REAUTDMASA-O
InChi (Click to copy)
InChI=1S/C30H32O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-26,28-30,34,37-40H,9-11H2,1H3,(H2-,31,32,33)/p+1/t17-,20-,23+,24+,25+,26-,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=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](COC(CC(OC)=O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGA0007
PubChem CID
101114165

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 557.41
Topological Polar Surface Area 266.80
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.40
Molar Refractivity 158.17

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Created at
-
Updated at
28th Sep 2021