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

Details

Stereochemistry ABSOLUTE
Molecular Formula C129H223N3O52
Molecular Weight 2648.1398
Optical Activity UNSPECIFIED
Defined Stereocenters 62 / 62
E/Z Centers 7
Charge 0

SHOW SMILES / InChI
Structure of OVATOXIN A

SMILES

[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](CC[C@H](O)C[C@H]2O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]3O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]4C[C@@H]5C[C@H](O4)[C@@H](CC[C@H]6O[C@H](CN)C[C@H]6O)O5)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1)[C@@H](O)[C@H](O)CC[C@H](O)\C=C\[C@H](C)[C@@H](O)C[C@]7(O)O[C@@]([H])(C[C@@H](O)[C@H]7O)[C@@H](O)[C@@H](O)CCCCCCC[C@@]89C[C@@H](C)C[C@@](C)(O8)[C@@H](C[C@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)[C@@]%10([H])O[C@H](C[C@@H](O)[C@H](O)C(\C)=C\[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]%10O)O9

InChI

InChIKey=RZASWFCAHPACCD-FAXBYDSISA-N
InChI=1S/C129H223N3O52/c1-64(29-34-84(144)114(162)107(155)70(7)49-98-116(164)120(168)115(163)96(179-98)38-36-78(138)85(145)53-75-52-76-55-97(176-75)94(175-76)40-39-93-86(146)54-77(63-130)177-93)23-20-28-81(141)109(157)79(139)25-18-13-15-24-72(135)50-99-117(165)121(169)118(166)100(180-99)51-73(136)33-37-95-113(161)89(149)58-101(178-95)111(159)83(143)35-32-71(134)31-30-67(4)92(152)62-129(174)125(172)91(151)59-103(182-129)112(160)82(142)27-16-10-9-11-19-42-128-61-66(3)60-127(8,184-128)104(183-128)46-65(2)22-14-12-17-26-80(140)110(158)87(147)56-90(150)124-123(171)122(170)119(167)102(181-124)57-88(148)106(154)68(5)47-74(137)48-69(6)108(156)126(173)132-44-41-105(153)131-43-21-45-133/h13,15,18,20,23-24,30-31,36,38,41,44,47,65-67,69-104,106-125,133-152,154-172,174H,1,9-12,14,16-17,19,21-22,25-29,32-35,37,39-40,42-43,45-46,48-63,130H2,2-8H3,(H,131,153)(H,132,173)/b18-13+,23-20-,24-15-,31-30+,38-36-,44-41+,68-47+/t65-,66+,67+,69-,70-,71-,72-,73+,74+,75+,76-,77+,78-,79-,80-,81-,82+,83-,84+,85-,86-,87-,88-,89-,90+,91-,92+,93-,94-,95-,96-,97+,98-,99+,100-,101+,102-,103+,104-,106-,107-,108+,109+,110+,111+,112+,113+,114-,115-,116+,117+,118-,119+,120+,121-,122-,123+,124-,125-,127-,128+,129+/m1/s1

HIDE SMILES / InChI

Molecular Formula C129H223N3O52
Molecular Weight 2648.1398
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 62 / 62
E/Z Centers 7
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:25:55 GMT 2023
Edited
by admin
on Sat Dec 16 09:25:55 GMT 2023
Record UNII
I905ECX43Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
OVATOXIN A
Common Name English
Code System Code Type Description
FDA UNII
I905ECX43Q
Created by admin on Sat Dec 16 09:25:55 GMT 2023 , Edited by admin on Sat Dec 16 09:25:55 GMT 2023
PRIMARY
PUBCHEM
90479618
Created by admin on Sat Dec 16 09:25:55 GMT 2023 , Edited by admin on Sat Dec 16 09:25:55 GMT 2023
PRIMARY
CAS
1009813-91-5
Created by admin on Sat Dec 16 09:25:55 GMT 2023 , Edited by admin on Sat Dec 16 09:25:55 GMT 2023
PRIMARY
EPA CompTox
DTXSID90880111
Created by admin on Sat Dec 16 09:25:55 GMT 2023 , Edited by admin on Sat Dec 16 09:25:55 GMT 2023
PRIMARY