Structure Database (LMSD)

Systematic Name
Petunidin 3-rutinoside-5-glucoside
Synonyms
LM ID
LMPK12010355
Formula
C34H43O21
Exact Mass
Calculate m/z
787.22969
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)
MPTHMSBOMBFQPY-UUFGEYTLSA-O
InChi (Click to copy)
InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10-,19+,20+,21-,23+,24+,25+,26-,27-,28+,29+,30+,32+,33+,34+/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[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0008
PubChem CID
100979963

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 654.69
Topological Polar Surface Area 345.11
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.58
Molar Refractivity 186.28

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Created at
-
Updated at
24th Sep 2021