Structure Database (LMSD)

Common Name
Hexandraside C
Systematic Name
Synonyms
LM ID
LMPK12111721
Formula
C43H56O24
Exact Mass
Calculate m/z
956.31616
Status
Curated
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)
GKVRQPHAMQILQC-LOZZVJFBSA-N
InChi (Click to copy)
InChI=1S/C43H56O24/c1-14(2)4-9-18-21(61-43-39(32(56)28(52)23(12-45)63-43)67-41-34(58)30(54)27(51)22(11-44)62-41)10-19(47)24-29(53)37(35(64-36(18)24)16-5-7-17(46)8-6-16)65-42-38(31(55)25(49)15(3)60-42)66-40-33(57)26(50)20(48)13-59-40/h4-8,10,15,20,22-23,25-28,30-34,38-52,54-58H,9,11-13H2,1-3H3/t15-,20+,22+,23+,25-,26-,27+,28+,30-,31+,32-,33+,34+,38+,39+,40-,41-,42-,43+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(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](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGI0013
PubChem CID
15694076

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 820.44
Topological Polar Surface Area 395.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 3.25
Molar Refractivity 232.33

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Created at
-
Updated at
11th Jan 2022