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austinol

PropertiesImage
MNX_IDMNXM43041 Image of MNXM43041
referencechebi:64418
formulaC25H30O8
global charge0
mol weight458.507
InChIKeyDNKFADXVMUNRRM-NYCRJNSTSA-N
InChIInChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3/t14-,17+,21+,22+,23+,24+,25-/m0/s1
SMILESC=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C
MNX internals
InChI (mnx)InChI=1/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3/t14-,17+,21+,22+,23+,24+,25-/m0/s1 Image of MNXM43041
SMILES (mnx)[CH3:1][C:12]1=[C:16]2[C@@H:17]([OH:27])[C@@:22]3([CH3:7])[C:13](=[CH2:2])[C@@:24]4([C:18](=[O:28])[O:31][C@@H:14]([CH3:3])[C@:25]4([OH:30])[C:19](=[O:29])[O:33]3)[C@:21]2([CH3:6])[CH2:10][CH2:11][C@:23]12[CH:9]=[CH:8][C:15](=[O:26])[O:32][C:20]2([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:64418
chebi:64418
DNKFADXVMUNRRM-NYCRJNSTSA-N 		austinol
(3S,3aS,6R,7R,9S,11aR,11bS)-3a,7-dihydroxy-2',2',3,6,8,11a-hexamethyl-12-methylene-3,3a,6,7,11,11a-hexahydro-4H,6'H,10H-spiro[6,11b-methanofuro[3,4-e][3]benzoxocin-9,3'-pyran]-1,4,6'-trione
hmdb:HMDB0034464
DNKFADXVMUNRRM-UHFFFAOYSA-N 		Austinol
8',12'-dihydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-ene-6,11',15'-trione
8',12'-dihydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-ene-6,11',15'-trione
Dehydroaustinol

hmdb:HMDB34464 		secondary/obsolete/fantasy identifier