Structure Database (LMSD)

Systematic Name
Delphinidin 3-(2-rhamnosyl-6-malonylglucoside)
Synonyms
LM ID
LMPK12010319
Formula
C30H33O19
Exact Mass
Calculate m/z
697.16161
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)
CABNHGLPEDRJTD-JBCSUJJOSA-O
InChi (Click to copy)
InChI=1S/C30H32O19/c1-9-21(38)24(41)26(43)29(45-9)49-28-25(42)23(40)18(8-44-20(37)7-19(35)36)48-30(28)47-17-6-12-13(32)4-11(31)5-16(12)46-27(17)10-2-14(33)22(39)15(34)3-10/h2-6,9,18,21,23-26,28-30,38,40-43H,7-8H2,1H3,(H5-,31,32,33,34,35,36,39)/p+1/t9-,18+,21-,23+,24+,25-,26+,28+,29-,30+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0043
PubChem CID
44256924

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 574.99
Topological Polar Surface Area 318.26
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.11
Molar Refractivity 161.73

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Created at
-
Updated at
21st Dec 2021