Search MNXref
 Feedback

Calanolide E2 (diastereoisomer of calanolide E1)

PropertiesImage
MNX_IDMNXM103395 Image of MNXM103395
referencechebi:65554
formulaC22H28O6
global charge0
mol weight388.46
InChIKeyQVXVUACNNIWBIU-UHFFFAOYSA-N
InChIInChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3
SMILESCCCC1CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C(O)=C2C(=O)C(C)C(C)O
MNX internals
InChI (mnx)InChI=1/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3/t11?,12?,13? Image of MNXM103395
SMILES (mnx)[CH3:1][CH2:6][CH2:7][CH:13]1[CH2:10][C:15](=[O:24])[O:27][C:21]2=[C:17]([C:18]([CH:11]([CH3:2])[CH:12]([CH3:3])[OH:23])=[O:25])[C:19]([OH:26])=[C:14]3[CH:8]=[CH:9][C:22]([CH3:4])([CH3:5])[O:28][C:20]3=[C:16]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:65554
chebi:65554
QVXVUACNNIWBIU-UHFFFAOYSA-N 		Calanolide E2 (diastereoisomer of calanolide E1)
2,2-Dimethyl-5-hydroxy-6-(1-oxo-2-methyl-3-hydroxybutyl)-10-propyl-benzo[1,2-b'4,3-b']dipyran-8-one
2H,8H-benzo[1,2-b:3,4-b']dipyran-8-one, 9,10-dihydro-5-hydroxy-6-(3-hydroxy-2-methyl-1-oxobutyl)-2,2-dimethyl-10-propyl-
5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-8-one
5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one