Structure Database (LMSD)

Systematic Name
Petunidin 3-(4'''-p-coumarylrutinoside)
Synonyms
LM ID
LMPK12010359
Formula
C37H39O18
Exact Mass
Calculate m/z
771.213645
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)
GGHKWVKYMAQQGH-WVVIIYODSA-O
InChi (Click to copy)
InChI=1S/C37H38O18/c1-15-34(55-27(42)8-5-16-3-6-18(38)7-4-16)31(46)33(48)36(51-15)50-14-26-29(44)30(45)32(47)37(54-26)53-25-13-20-21(40)11-19(39)12-23(20)52-35(25)17-9-22(41)28(43)24(10-17)49-2/h3-13,15,26,29-34,36-37,44-48H,14H2,1-2H3,(H4-,38,39,40,41,42,43)/p+1/t15-,26+,29+,30-,31-,32+,33+,34-,36+,37+/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](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0012
PubChem CID
44256964

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 656.12
Topological Polar Surface Area 290.19
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 4.36
Molar Refractivity 191.51

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Created at
-
Updated at
25th Sep 2021