Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010061
Formula
C56H59O29
Exact Mass
Calculate m/z
1195.31421
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Matthiola incana (#3724)
Magnoliopsida (#3398)
Acylated pelargonidin 3-sambubioside-5-glucosides in Matthiola incana,
Phytochemistry, 1996

String Representations

InChiKey (Click to copy)
WSKHOVJTNDIIIP-KZUJSMBPSA-O
InChi (Click to copy)
InChI=1S/C56H58O29/c1-73-34-14-24(4-11-30(34)59)5-12-41(63)76-22-39-47(69)49(71)53(85-55-52(44(66)31(60)21-78-55)84-42(64)13-6-25-15-35(74-2)45(67)36(16-25)75-3)56(83-39)81-37-19-29-32(79-51(37)26-7-9-27(57)10-8-26)17-28(58)18-33(29)80-54-50(72)48(70)46(68)38(82-54)23-77-43(65)20-40(61)62/h4-19,31,38-39,44,46-50,52-56,60,66,68-72H,20-23H2,1-3H3,(H4-,57,58,59,61,62,63,64,67)/p+1/t31-,38-,39-,44+,46-,47-,48+,49+,50-,52-,53-,54-,55+,56-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(OC)C(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0047
PubChem CID
44256666

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 8
Aromatic Rings 5
Rotatable Bonds 24
Van der Waals Molecular Volume 1027.41
Topological Polar Surface Area 439.31
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 29
logP 5.47
Molar Refractivity 291.25

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Created at
-
Updated at
9th Dec 2021