Structure Database (LMSD)

Common Name
Ophionin
Systematic Name
Synonyms
LM ID
LMPK12010354
Formula
C40H53O26
Exact Mass
Calculate m/z
949.282515
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/

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

Other Databases

METABOLOMICS ID
FL7AAHGL0007
PubChem CID
44256959

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

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Created at
-
Updated at
21st Dec 2021