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Actein

PropertiesImage
MNX_IDMNXM102351 Image of MNXM102351
referencechebi:70241
formulaC37H56O11
global charge0
mol weight676.844
InChIKeyNEWMWGLPJQHSSQ-PSDKAYTQSA-N
InChIInChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
SMILESCC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@@H]41
MNX internals
InChI (mnx)InChI=1/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1 Image of MNXM102351
SMILES (mnx)[CH3:1][C@@H:17]1[CH2:12][C@@:37]2([C@H:29]3[C@@:34]([CH3:7])([C@@H:30]([OH:42])[O:48]2)[O:47]3)[O:46][C@H:20]2[CH2:13][C@@:32]3([CH3:5])[C@@H:22]4[CH2:9][CH2:8][C@H:21]5[C:31]([CH3:3])([CH3:4])[C@@H:23]([O:45][C@H:28]6[C@H:27]([OH:41])[C@@H:26]([OH:40])[C@H:19]([OH:39])[CH2:15][O:43]6)[CH2:10][CH2:11][C@@:35]56[CH2:16][C@@:36]46[CH2:14][C@@H:24]([O:44][C:18]([CH3:2])=[O:38])[C@:33]3([CH3:6])[C@@H:25]12
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:70241
chebi:70241
NEWMWGLPJQHSSQ-PSDKAYTQSA-N 		Actein
hmdb:HMDB0247977
NEWMWGLPJQHSSQ-UHFFFAOYSA-N 		Actein
4-Hydroxy-4',5,6',12',17',17'-hexamethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0,.0,.0,.0,]docosane]-3'-yl acetic acid
4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosane]-3'-yl acetate