U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C45H70O13
Molecular Weight 819.0295
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of DINOPHYSISTOXIN 1

SMILES

[H][C@]1(CC(C)=C[C@@]2(O[C@H](C[C@@](C)(O)C(O)=O)CC[C@H]2O)O1)[C@H](C)\C=C\[C@H]3CC[C@@]4(CC[C@@]5([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]6([H])O[C@@]7(CC[C@H]6C)OCCC[C@H]7C)C(=C)[C@@H](O)[C@]5([H])O4)O3

InChI

InChIKey=CLBIEZBAENPDFY-HNXGFDTJSA-N
InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1

HIDE SMILES / InChI

Approval Year