Structure Database (LMSD)

Common Name
Ophionin
Systematic Name
Synonyms
LM ID
LMPK12010354
Status
Active
Exact Mass
Calculate m/z
949.282515
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QHDCPPXCUWSBAX-PEGUXSOXSA-O
InChi (Click to copy)
InChI=1S/C40H52O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-34,36-42,45,47-56H,8-10H2,1-2H3,(H2-,43,44,46)/p+1/t11-,20+,21+,22+,23-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,36+,37+,38+,39-,40+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 790.08
Topological Polar Surface Area 426.33
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 26
logP 1.12
Molar Refractivity 221.96

Admin

Created at
-
Updated at
21st Dec 2021