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Hydratopyrrhoxanthinol

PropertiesImage
MNX_IDMNXM126582 Image of MNXM126582
referencechebi:176155
formulaC37H48O6
global charge0
mol weight588.785
InChIKeyNKLWCOIOKXMOKC-FSEXIHCTSA-N
InChIInChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+
SMILESCC1=C(C#C/C(C)=C\C=C\C=C/C=C(C)/C=C2\C=C(/C=C/C3(O)C(C)(C)CC(O)CC3(C)O)C(=O)O2)C(C)(C)CC(O)C1
MNX internals
InChI (mnx)InChI=1/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+/t29?,30?,36?,37? Image of MNXM126582
SMILES (mnx)[CH3:1]/[C:25](=[CH:13]/[CH:11]=[CH:9]/[CH:10]=[CH:12]\[CH:14]=[C:26]([CH3:2])\[CH:19]=[C:31]1/[CH:21]=[C:28](/[CH:17]=[CH:18]/[C:37]2([OH:42])[C:35]([CH3:6])([CH3:7])[CH2:23][CH:30]([OH:39])[CH2:24][C:36]2([CH3:8])[OH:41])[C:33](=[O:40])[O:43]1)[C:15]#[C:16][C:32]1=[C:27]([CH3:3])[CH2:20][CH:29]([OH:38])[CH2:22][C:34]1([CH3:4])[CH3:5]
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:176155
chebi:176155
NKLWCOIOKXMOKC-FSEXIHCTSA-N 		Hydratopyrrhoxanthinol
(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]uran-2-one
hmdb:HMDB0036842
NKLWCOIOKXMOKC-FSEXIHCTSA-N 		Hydratopyrrhoxanthinol
(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one
(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-one

hmdb:HMDB36842 		secondary/obsolete/fantasy identifier