Structure Database (LMSD)

Common Name
Variabiloside A
Systematic Name
Synonyms
LM ID
LMPK12112082
Formula
C42H46O23
Exact Mass
Calculate m/z
918.242995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MTAIYYRXJVZTFX-ARGZVMIHSA-N
InChi (Click to copy)
InChI=1S/C42H46O23/c1-15-28(49)31(52)34(55)40(59-15)58-14-25-38(64-26(48)9-4-16-2-6-18(44)7-3-16)33(54)36(57)42(63-25)65-39-30(51)27-22(47)11-19(60-41-35(56)32(53)29(50)24(13-43)62-41)12-23(27)61-37(39)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-29,31-36,38,40-47,49-50,52-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,31+,32-,33+,34+,35+,36+,38-,40+,41+,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](OC(=O)/C=C/C4C=CC(O)=CC=4)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0042
PubChem CID
13942383

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 772.89
Topological Polar Surface Area 381.09
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.52
Molar Refractivity 222.71

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Created at
-
Updated at
4th Jan 2022