Structure Database (LMSD)

Systematic Name
Delphinidin 3-O-[6-O-(4-O-(4-O-(6-O-(trans-caffeoyl)-β-D-glucopyranosyl)-trans-p-coumaroyl)-α-L-rhamnopyranosyl)-β-D-glucopyranoside]-5-O-[β-D-glucopyranoside]
Synonyms
LM ID
LMPK12010323
Formula
Exact Mass
Calculate m/z
1243.33534
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IWJHPEHMLMMSNP-ZCTSPUCMSA-O
InChi (Click to copy)
InChI=1S/C57H62O31/c1-21-52(88-39(65)11-5-22-2-7-26(8-3-22)81-55-48(74)45(71)42(68)36(86-55)19-78-38(64)10-6-23-4-9-28(60)29(61)12-23)47(73)51(77)54(80-21)79-20-37-43(69)46(72)50(76)57(87-37)84-34-17-27-32(82-53(34)24-13-30(62)40(66)31(63)14-24)15-25(59)16-33(27)83-56-49(75)44(70)41(67)35(18-58)85-56/h2-17,21,35-37,41-52,54-58,67-77H,18-20H2,1H3,(H5-,59,60,61,62,63,64,66)/p+1/b11-5+/t21-,35+,36+,37+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,54+,55+,56+,57+/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](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=CC(O)=C(O)C=7)=O)O6)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 88
Rings 9
Aromatic Rings 5
Rotatable Bonds 20
Van der Waals Molecular Volume 1055.21
Topological Polar Surface Area 510.16
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 31
logP 4.11
Molar Refractivity 300.86

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Created at
-
Updated at
21st Dec 2021