Structure Database (LMSD)

Systematic Name
Malvidin 3-laminaribioside
Synonyms
LM ID
LMPK12010374
Formula
C29H35O17
Exact Mass
Calculate m/z
655.18743
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)
JEUXKMNBLUZESY-RJEVYGNUSA-O
InChi (Click to copy)
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-25(39)27(22(36)19(9-31)45-29)46-28-24(38)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1/t18-,19-,21-,22-,23+,24-,25-,27+,28+,29-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0003
PubChem CID
102402393

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 545.39
Topological Polar Surface Area 273.12
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.95
Molar Refractivity 157.28

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Created at
-
Updated at
13th Dec 2021