Structure Database (LMSD)

Systematic Name
Petunidin 3-sophoroside
Synonyms
LM ID
LMPK12010350
Formula
C28H33O17
Exact Mass
Calculate m/z
641.17178
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)
ITUYOPAKDJPQRC-KLKIQHKLSA-O
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-15-3-9(2-13(33)19(15)34)25-16(6-11-12(32)4-10(31)5-14(11)41-25)42-28-26(23(38)21(36)18(8-30)44-28)45-27-24(39)22(37)20(35)17(7-29)43-27/h2-6,17-18,20-24,26-30,35-39H,7-8H2,1H3,(H3-,31,32,33,34)/p+1/t17-,18-,20-,21-,22+,23+,24-,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=3)C(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)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0002
PubChem CID
102574435

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 528.09
Topological Polar Surface Area 284.12
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.65
Molar Refractivity 152.40

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Created at
-
Updated at
9th Dec 2021