Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6-malonylglucoside)-7,3'-di-(6-sinapoylglucoside)
Synonyms
LM ID
LMPK12010337
Formula
C58H63O33
Exact Mass
Calculate m/z
1287.32517
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)
TUHQUCFOKRCXRT-XVXLMJRJSA-O
InChi (Click to copy)
InChI=1S/C58H62O33/c1-78-30-9-22(10-31(79-2)44(30)67)5-7-40(63)82-19-36-46(69)49(72)52(75)56(89-36)85-25-15-27(59)26-17-35(88-58-54(77)51(74)48(71)38(91-58)21-84-42(65)18-39(61)62)55(86-29(26)16-25)24-13-28(60)43(66)34(14-24)87-57-53(76)50(73)47(70)37(90-57)20-83-41(64)8-6-23-11-32(80-3)45(68)33(12-23)81-4/h5-17,36-38,46-54,56-58,69-77H,18-21H2,1-4H3,(H5-,59,60,61,62,63,64,66,67,68)/p+1/t36-,37-,38-,46-,47-,48-,49+,50+,51+,52-,53-,54-,56-,57-,58-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)O2)=CC2[O+]=C(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0061
PubChem CID
44256942

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 8
Aromatic Rings 5
Rotatable Bonds 26
Van der Waals Molecular Volume 1097.17
Topological Polar Surface Area 509.23
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 33
logP 4.18
Molar Refractivity 307.75

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Created at
-
Updated at
20th Dec 2021