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

Details

Stereochemistry ABSOLUTE
Molecular Formula C164H256O68S2.2Na
Molecular Weight 3425.856
Optical Activity UNSPECIFIED
Defined Stereocenters 98 / 98
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of MAITOTOXIN

SMILES

[Na+].[Na+].[H][C@@](O)(C[C@@H](O)[C@]1([H])O[C@@]2([H])[C@H](O)[C@@H](O)[C@@]([H])(O[C@@]2([H])C[C@H]1O)[C@]3([H])O[C@]4([H])[C@H](O)[C@@]5([H])O[C@@]6([H])C[C@@]7([H])O[C@@]([H])(C[C@H](O)[C@@H](O)[C@H]8O[C@@]9([H])[C@H](O)[C@@]%10([H])O[C@@]%11([H])C[C@@]%12([H])O[C@@]%13([H])[C@@H](O)[C@@H](O)[C@@]([H])(O[C@]%13([H])[C@H](O)C[C@]%12(C)O[C@]%11([H])C[C@]%10(C)O[C@]9([H])C[C@H]8O)[C@H](C)[C@H](O)[C@H](C)CC[C@H](OS([O-])(=O)=O)[C@H](O)[C@H](C)C[C@@H](O)C(=C)C(\C)=C\CO)[C@H](OS([O-])(=O)=O)[C@H](O)[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@@]4([H])[C@H](O)[C@H]3O)C[C@]%14([H])O[C@@]%15([H])C[C@@H](O)[C@@]([H])(O[C@@]%15([H])[C@H](O)[C@H]%14O)[C@]%16([H])O[C@]%17([H])[C@H](O)[C@]%18(C)O[C@]%19([H])CC[C@]%20(C)O[C@]%21([H])C[C@]%22([H])O[C@@]([H])(CC[C@@]%22([H])O[C@@]%21(C)C[C@@]%20([H])O[C@@]%19(C)C[C@@]%18([H])O[C@@]%17(C)C[C@H]%16O)[C@]%23(C)O[C@]%24(C)C[C@]%25([H])O[C@]%26([H])C[C@]%27([H])O[C@]%28([H])CC=C[C@]%29([H])O[C@]%30(C)C[C@]%31(C)O[C@]%32(C)CC[C@]([H])(O[C@@]%32([H])C[C@@]%31([H])O[C@@]%30([H])C[C@@]%29([H])O[C@@]%28([H])C[C@@]%27(C)O[C@@]%26(C)CC[C@@]%25(C)O[C@@]%24([H])C[C@H]%23O)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H](C)CC=C

InChI

InChIKey=NWQUHAJRFNRIIU-DVGFTKJRSA-L
InChI=1S/C164H258O68S2.2Na/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165;;/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198);;/q;2*+1/p-2/b28-25-,66-35+;;/t65-,67+,68+,69+,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+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150-,151+,152+,153-,154-,155-,156-,157+,158+,159-,160-,161+,162-,163+,164+;;/m0../s1

HIDE SMILES / InChI

Molecular Formula C164H256O68S2
Molecular Weight 3379.877
Charge -2
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 98 / 98
E/Z Centers 1
Optical Activity UNSPECIFIED

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:49:46 UTC 2023
Edited
by admin
on Sat Dec 16 09:49:46 UTC 2023
Record UNII
9P59GES78D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MAITOTOXIN
MI  
Common Name English
MAITOTOXIN 1
Common Name English
MAITOTOXIN [MI]
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID10880012
Created by admin on Sat Dec 16 09:49:46 UTC 2023 , Edited by admin on Sat Dec 16 09:49:46 UTC 2023
PRIMARY
PUBCHEM
71460273
Created by admin on Sat Dec 16 09:49:46 UTC 2023 , Edited by admin on Sat Dec 16 09:49:46 UTC 2023
PRIMARY
WIKIPEDIA
Maitotoxin
Created by admin on Sat Dec 16 09:49:46 UTC 2023 , Edited by admin on Sat Dec 16 09:49:46 UTC 2023
PRIMARY
MERCK INDEX
m7032
Created by admin on Sat Dec 16 09:49:46 UTC 2023 , Edited by admin on Sat Dec 16 09:49:46 UTC 2023
PRIMARY Merck Index
CAS
59392-53-9
Created by admin on Sat Dec 16 09:49:46 UTC 2023 , Edited by admin on Sat Dec 16 09:49:46 UTC 2023
PRIMARY
FDA UNII
9P59GES78D
Created by admin on Sat Dec 16 09:49:46 UTC 2023 , Edited by admin on Sat Dec 16 09:49:46 UTC 2023
PRIMARY
HSDB
7753
Created by admin on Sat Dec 16 09:49:46 UTC 2023 , Edited by admin on Sat Dec 16 09:49:46 UTC 2023
PRIMARY