Structure Database (LMSD)

Systematic Name
Malvidin 3-glucoside-4-vinylguaiacol
Synonyms
LM ID
LMPK12010437
Formula
C32H31O14
Exact Mass
Calculate m/z
639.171385
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)
QARRSDFIUQJIHX-QPZIMESWSA-O
InChi (Click to copy)
InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1
SMILES (Click to copy)
C1(C2C=C(OC)C(O)=CC=2)OC2C=C(O)C=C3[O+]=C(C4C=C(OC)C(O)=C(OC)C=4)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(C=23)C=1

Other Databases

HMDB ID
HMDB0039966
METABOLOMICS ID
FL7ARXGL0006
PubChem CID
44257037

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 6
Aromatic Rings 5
Rotatable Bonds 8
Van der Waals Molecular Volume 526.20
Topological Polar Surface Area 214.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.83
Molar Refractivity 163.36

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Created at
-
Updated at
23rd Sep 2021