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Azaspiracid-5

PropertiesImage
MNX_IDMNXM119576 Image of MNXM119576
referencechebi:145158
formulaC46H69NO13
global charge0
mol weight844.052
InChIKeyLSYSMWZQLCJTKR-HKXTXRAVSA-N
InChIInChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+/t25-,26+,28-,29+,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)C[C@H](O)[C@@H]1C
MNX internals
InChI (mnx)InChI=1/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+/t25-,26+,28-,29+,30-,31+,32-,33+,34+,35+,36-,37+,39+,40+,41+,42-,43-,44-,45+,46+/m0/s1 Image of MNXM119576
SMILES (mnx)[CH3:1][C@H:25]1[CH2:17][C@@H:35]2[C@@H:40]3[C@@H:37]([CH2:23][C@@:44]4([C@@H:28]([CH3:4])[CH2:16][C@@H:26]([CH3:2])[CH2:24][NH:47]4)[O:58]3)[O:56][C@:43]([CH2:21][C:27](=[CH2:3])[C@@H:39]3[C@@H:30]([CH3:6])[C@@H:32]([OH:48])[CH2:22][C@@:45]([C@@H:41]([C@@H:36]4[CH2:19][C@@H:34]5[C@@H:33]([CH2:18][C@@H:29]([CH3:5])[C@:46]6([CH2:15][CH2:14][C@:42]7([CH2:13][CH:9]=[CH:11][C@@H:31](/[CH:10]=[CH:7]/[CH2:8][CH2:12][C:38](=[O:49])[OH:50])[O:54]7)[O:60]6)[O:57]5)[O:53]4)[OH:51])([OH:52])[O:59]3)([CH2:20]1)[O:55]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:145158
chebi:145158
LSYSMWZQLCJTKR-HKXTXRAVSA-N 		Azaspiracid-5
(E)-5-((2S,3aR,5R,5'R,6R,6''R,7aR)-2-((R)-((2R,4S,5S,6S)-2,4-dihydroxy-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)(hydroxy)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
AZA-5
hmdb:HMDB0038233
LSYSMWZQLCJTKR-JXMROGBWSA-N 		Azaspiracid 5
(4E)-5-(2-{[2,4-dihydroxy-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](hydroxy)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-{[2,4-dihydroxy-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](hydroxy)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

hmdb:HMDB38233 		secondary/obsolete/fantasy identifier