Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-ferulylsambubioside)-5-(6'''-malonylglucoside)
Synonyms
LM ID
LMPK12010450
Formula
C45H49O25
Exact Mass
Calculate m/z
989.2563
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/
Matthiola incana (#3724)
Magnoliopsida (#3398)
Acylated pelargonidin 3-sambubioside-5-glucosides in Matthiola incana,
Phytochemistry, 1996

String Representations

InChiKey (Click to copy)
VVTNDZIJGOAFJM-BABNTAEOSA-O
InChi (Click to copy)
InChI=1S/C45H48O25/c1-61-27-10-18(2-8-23(27)48)3-9-32(52)62-16-30-36(56)38(58)42(70-43-39(59)34(54)24(49)15-64-43)45(69-30)67-28-13-22-25(65-41(28)19-4-6-20(46)7-5-19)11-21(47)12-26(22)66-44-40(60)37(57)35(55)29(68-44)17-63-33(53)14-31(50)51/h2-13,24,29-30,34-40,42-45,49,54-60H,14-17H2,1H3,(H3-,46,47,48,50,51,52)/p+1/t24-,29-,30-,34+,35-,36-,37+,38+,39-,40-,42-,43+,44-,45-/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](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=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
FL7AAAGL0042
PubChem CID
44257048

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 7
Aromatic Rings 4
Rotatable Bonds 18
Van der Waals Molecular Volume 838.41
Topological Polar Surface Area 394.55
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 25
logP 3.48
Molar Refractivity 237.13

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Created at
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Updated at
5th Dec 2024