Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6''-malonylsambubioside)
Synonyms
LM ID
LMPK12010305
Formula
C29H31O19
Exact Mass
Calculate m/z
683.14596
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)
QYSFQBVCEXFFIK-PGEYPVAQSA-O
InChi (Click to copy)
InChI=1S/C29H30O19/c30-10-3-12(31)11-5-17(26(45-16(11)4-10)9-1-13(32)21(38)14(33)2-9)46-29-27(48-28-25(42)22(39)15(34)7-44-28)24(41)23(40)18(47-29)8-43-20(37)6-19(35)36/h1-5,15,18,22-25,27-29,34,39-42H,6-8H2,(H5-,30,31,32,33,35,36,38)/p+1/t15-,18-,22+,23-,24+,25-,27-,28+,29-/m1/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)CO4)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0029
PubChem CID
101992370

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 557.69
Topological Polar Surface Area 318.26
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 1.72
Molar Refractivity 157.12

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Created at
-
Updated at
2nd Dec 2021