Structure Database (LMSD)

Systematic Name
Petunidin 3-rutinoside
Synonyms
LM ID
LMPK12010352
Formula
C28H33O16
Exact Mass
Calculate m/z
625.176865
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)
IWTWNQZWPPSSQB-MTUZZJJTSA-O
InChi (Click to copy)
InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/p+1/t9-,18+,19-,21+,22+,23-,24+,25+,27+,28+/m0/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](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

HMDB ID
HMDB0038098
METABOLOMICS ID
FL7AAHGL0004
PubChem CID
101949843

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 519.30
Topological Polar Surface Area 263.89
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 2.39
Molar Refractivity 150.50

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Created at
-
Updated at
24th Sep 2021