Structure Database (LMSD)

Systematic Name
Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-β-D-glucopyranosyl)-6-O-(malonyl)-β-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-β-D-glucopyranoside]-3'-O-[β-D-glucuronopyranoside]
Synonyms
LM ID
LMPK12010272
Status
Active
Exact Mass
Calculate m/z
1375.30483
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RXADHNKAOTUHDK-ORUAOTANSA-O
InChi (Click to copy)
InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,53+,54-,55-,57-,58-,59-,60+/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=CC(O)=C(O)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](C(=O)O)O4)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(O)C=5)=O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](O)[C@@H](COC(CC(O)=O)=O)O3)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 97
Rings 9
Aromatic Rings 5
Rotatable Bonds 25
Van der Waals Molecular Volume 1151.93
Topological Polar Surface Area 611.06
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 37
logP 2.91
Molar Refractivity 320.61

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Created at
-
Updated at
13th Dec 2021