CONOTOXIN GV

/static/temp/default.svg Search structure
Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID10896916

Structure

InChI Key HTBKFGWATIYCSF-UHFFFAOYSA-N
Smiles [H]OCC(N([H])C(=O)C(CCCCN([H])[H])N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCCN([H])C(=N[H])N([H])[H])N([H])C(=O)C(N([H])C(=O)C(CC(C)C)N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCC(=O)N([H])[H])N([H])C(=O)C(CC(=O)N([H])[H])N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCC(=O)N([H])[H])N([H])C(=O)C(CC(C)C)N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CC(C(=O)O[H])C(=O)O[H])N([H])C(=O)C(CCC(=O)O[H])N([H])C(=O)CN([H])[H])C(C)CC)C(=O)N([H])C(CC(=O)N([H])[H])C(=O)N([H])[H]
InChI
InChI=1/C88H138N26O44/c1-7-34(6)61(77(138)103-41(12-10-20-98-88(96)97)63(124)107-48(23-35(78(139)140)79(141)142)69(130)100-40(11-8-9-19-89)64(125)113-54(31-115)76(137)104-45(62(95)123)28-57(93)118)114-75(136)47(22-33(4)5)106-70(131)49(24-36(80(143)144)81(145)146)109-67(128)44(14-17-56(92)117)102-74(135)53(29-58(94)119)112-73(134)51(26-38(84(151)152)85(153)154)110-66(127)43(13-16-55(91)116)101-68(129)46(21-32(2)3)105-71(132)52(27-39(86(155)156)87(157)158)111-72(133)50(25-37(82(147)148)83(149)150)108-65(126)42(15-18-60(121)122)99-59(120)30-90/h32-54,61,115H,7-31,89-90H2,1-6H3,(H2,91,116)(H2,92,117)(H2,93,118)(H2,94,119)(H2,95,123)(H,99,120)(H,100,130)(H,101,129)(H,102,135)(H,103,138)(H,104,137)(H,105,132)(H,106,131)(H,107,124)(H,108,126)(H,109,128)(H,110,127)(H,111,133)(H,112,134)(H,113,125)(H,114,136)(H,121,122)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H4,96,97,98)

Physicochemical Descriptors

Property Name Value
Molecular Formula C88H138N26O44
Molecular Weight 2262.94
AlogP 2.43
Hydrogen Bond Acceptor 36.0
Hydrogen Bond Donor 43.0
Number of Rotational Bond 81.0
Polar Surface Area 1286.31
Heavy Atoms 158.0

Cross References

Resources Reference
CAS NUMBER 93438-65-4
NORMAN SUSDAT
CONTENTS