Ovatoxin-a

Structural Information

Molecular Formula

C₁₂₉H₂₂₃N₃O₅₂

SMILES

C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H]([C@@H](C3C[C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)CC[C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@H](C)CCCCC[C@H]([C@@H]([C@@H](C[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)C

InChI

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

InChIKey

RZASWFCAHPACCD-TVAUHDMXSA-N

Compound name

(E,2S,3R,5R,8R,9R)-10-[(2R,3R,4R,5S,6R)-6-[(1S,3R,4S,5R,11R)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(4R,5R,6S)-6-[(E,2S,3S,6S,9R,10S)-10-[(2S,4R,5S,6R)-6-[(3S)-4-[(2R,3S,4S,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-3-hydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,3,4,5-tetrahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide

Related CIDs

• CID 155802318