Structure Database (LMSD)

Systematic Name
Malvidin 3-rutinoside-5-glucoside
Synonyms
LM ID
LMPK12010380
Formula
C35H45O21
Exact Mass
Calculate m/z
801.24534
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/
Streptocarpus (#26254)
Magnoliopsida (#3398)
Plant polyphenols IX. The glycosidic pattern of anthocyanin pigments,
Phytochemistry, 1963

String Representations

InChiKey (Click to copy)
JCSRMPOVJLVJEB-GOVLGSBFSA-O
InChi (Click to copy)
InChI=1S/C35H44O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h4-8,11,20-22,24-31,33-36,38,40-47H,9-10H2,1-3H3,(H-,37,39)/p+1/t11-,20+,21+,22-,24+,25+,26+,27-,28-,29+,30+,31+,33+,34+,35+/m0/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](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
FL7AAIGL0009
PubChem CID
101707601

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 671.99
Topological Polar Surface Area 334.11
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 1.88
Molar Refractivity 191.16

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Created at
-
Updated at
18th Nov 2024