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Azaspiracid-3

PropertiesImage
MNX_IDMNXM119574 Image of MNXM119574
referencechebi:145156
formulaC46H69NO12
global charge0
mol weight828.053
InChIKeyXGHMSEQYABFWLF-BUVWSWISSA-N
InChIInChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37+,39-,40+,41+,42-,43-,44-,45+,46+/m0/s1
SMILESC=C(C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@]3(C[C@H]1O2)NC[C@H](C)C[C@@H]3C)[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H]3O[C@@]4(CC[C@]5(CC=C[C@@H](/C=C/CCC(=O)O)O5)O4)[C@H](C)C[C@H]3O2)CC[C@@H]1C
MNX internals
InChI (mnx)InChI=1/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37+,39-,40+,41+,42-,43-,44-,45+,46+/m0/s1 Image of MNXM119574
SMILES (mnx)[CH3:1][C@H:26]1[CH2:19][C@@H:35]2[C@@H:40]3[C@@H:37]([CH2:24][C@@:44]4([C@@H:30]([CH3:5])[CH2:18][C@@H:27]([CH3:2])[CH2:25][NH:47]4)[O:57]3)[O:55][C@:43]([CH2:23][C:29](=[CH2:4])[C@@H:39]3[C@@H:28]([CH3:3])[CH2:13][CH2:15][C@@:45]([C@@H:41]([C@@H:36]4[CH2:21][C@@H:34]5[C@@H:33]([CH2:20][C@@H:31]([CH3:6])[C@:46]6([CH2:17][CH2:16][C@:42]7([CH2:14][CH:9]=[CH:11][C@@H:32](/[CH:10]=[CH:7]/[CH2:8][CH2:12][C:38](=[O:48])[OH:49])[O:53]7)[O:59]6)[O:56]5)[O:52]4)[OH:50])([OH:51])[O:58]3)([CH2:22]1)[O:54]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:145156
chebi:145156
XGHMSEQYABFWLF-BUVWSWISSA-N 		Azaspiracid-3
(E)-5-((2S,3aR,5R,5'R,6R,6''R,7aR)-2-((R)-hydroxy((2R,5S,6S)-2-hydroxy-5-methyl-6-(3-((2S,3S,3a'R,5R,5'S,7'S,9'R,9a'R)-3,5,7'-trimethylhexahydrospiro[piperidine-2,2'-[5,9]epoxyfuro[3,2-b]oxocin]-5'(3'H)-yl)prop-1-en-2-yl)tetrahydro-2H-pyran-2-yl)methyl)-6-methyl-2,3,3a,3',3'',4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl)pent-4-enoic acid
hmdb:HMDB0038231
XGHMSEQYABFWLF-JXMROGBWSA-N 		Azaspiracid 3
(4E)-5-(2-{hydroxy[2-hydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoate
(4E)-5-(2-{hydroxy[2-hydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid
Azaspiracid-3

hmdb:HMDB38231 		secondary/obsolete/fantasy identifier