Structure Database (LMSD)

Common Name
Faratroside
Systematic Name
Synonyms
LM ID
LMPK12112081
Formula
C35H42O22
Exact Mass
Calculate m/z
814.216781
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
PMLJRPCEHQGZDC-DDABWFKYSA-N
InChi (Click to copy)
InChI=1S/C35H42O22/c1-10-29(52-11(2)37)32(57-34-26(47)24(45)21(42)18(8-36)54-34)28(49)33(51-10)50-9-19-22(43)25(46)27(48)35(55-19)56-31-23(44)20-16(41)6-13(38)7-17(20)53-30(31)12-3-4-14(39)15(40)5-12/h3-7,10,18-19,21-22,24-29,32-36,38-43,45-49H,8-9H2,1-2H3/t10-,18+,19+,21+,22-,24-,25-,26+,27+,28+,29-,32-,33+,34-,35-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=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]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](OC(=O)C)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0041
PubChem CID
23844077

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 676.82
Topological Polar Surface Area 360.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 2.47
Molar Refractivity 191.14

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Created at
-
Updated at
9th Jan 2022