Structure Database (LMSD)

Systematic Name
Malvidin 3-gentiotrioside
Synonyms
LM ID
LMPK12010378
Formula
C35H45O22
Exact Mass
Calculate m/z
817.240255
Status
Curated
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)
YTQFIHOOVHFWQQ-ATOWCUMDSA-O
InChi (Click to copy)
InChI=1S/C35H44O22/c1-49-16-3-11(4-17(50-2)22(16)39)32-18(7-13-14(38)5-12(37)6-15(13)53-32)54-35-31(48)28(45)25(42)21(57-35)10-52-34-30(47)27(44)24(41)20(56-34)9-51-33-29(46)26(43)23(40)19(8-36)55-33/h3-7,19-21,23-31,33-36,40-48H,8-10H2,1-2H3,(H2-,37,38,39)/p+1/t19-,20-,21-,23-,24-,25-,26+,27+,28+,29-,30-,31-,33-,34-,35-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)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](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0007
PubChem CID
44256983

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 680.78
Topological Polar Surface Area 354.34
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 1.49
Molar Refractivity 192.97

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Created at
-
Updated at
13th Dec 2021