Structure Database (LMSD)

Systematic Name
Delphinidin 3-(2G-xylosylrutinoside)
Synonyms
LM ID
LMPK12010285
Formula
C32H39O20
Exact Mass
Calculate m/z
743.203475
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)
WEXMBFDTPSZAAO-JMTFCGBESA-O
InChi (Click to copy)
InChI=1S/C32H38O20/c1-9-20(38)24(42)27(45)30(48-9)47-8-19-23(41)25(43)29(52-31-26(44)22(40)16(37)7-46-31)32(51-19)50-18-6-12-13(34)4-11(33)5-17(12)49-28(18)10-2-14(35)21(39)15(36)3-10/h2-6,9,16,19-20,22-27,29-32,37-38,40-45H,7-8H2,1H3,(H4-,33,34,35,36,39)/p+1/t9-,16+,19+,20-,22-,23+,24+,25-,26+,27+,29+,30+,31-,32+/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)CO4)[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)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0009
PubChem CID
101921702

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 611.30
Topological Polar Surface Area 335.88
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.98
Molar Refractivity 174.77

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Created at
-
Updated at
25th Sep 2021