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Erinacine C

Properties Image MNX_ID MNXM1375752 reference chebi:187640 formula C25H38O6 global charge 0 mol weight 434.573 InChIKey DMPGFSQMXITJPT-ZCKYJUNOSA-N InChI InChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1 SMILES CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1 MNX internals InChI (mnx) InChI=1/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1 SMILES (mnx) [CH2:1]1[C@H:13]2[C@@:7]3([CH3:19])[C@@H:8]([C:10]4=[C:15]([CH:21]([OH:28])[OH:29])[CH2:17][CH2:14][C@:9]4([CH3:20])[CH2:12][CH2:11]3)[CH2:16][CH:23]=[C:22]([O:27][CH3:5])[C@H:18]2[CH2:2][C@@H:25]2[C@H:24]1[CH2:3][O:31][O@:30]([CH3:6])[O@@:26]2[CH3:4]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
CHEBI:187640 chebi:187640 DMPGFSQMXITJPT-ZCKYJUNOSA-N	Erinacine C (1R,2R,5R,10R,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
metacyc.compound:CPD-26061 metacycM:CPD-26061 DMPGFSQMXITJPT-ZCKYJUNOSA-N	erinacine C (1R,2R,5R,10R,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol