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1alpha,24-Dihydroxy-22-ene-24-cyclopropylvitamin D3

PropertiesImage
MNX_IDMNXM33864 Image of MNXM33864
referencechebi:190320
formulaC30H46O3
global charge0
mol weight454.695
InChIKeyKRIFCSVCDLOHLI-TXDSMNBXSA-N
InChIInChI=1S/C30H46O3/c1-19(2)30(33,24-10-11-24)16-14-20(3)26-12-13-27-22(7-6-15-29(26,27)5)8-9-23-17-25(31)18-28(32)21(23)4/h8-9,14,16,19-20,24-28,31-33H,4,6-7,10-13,15,17-18H2,1-3,5H3/b16-14+,22-8+,23-9-/t20-,25-,26-,27+,28+,29-,30?/m1/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(O)(C(C)C)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C30H46O3/c1-19(2)30(33,24-10-11-24)16-14-20(3)26-12-13-27-22(7-6-15-29(26,27)5)8-9-23-17-25(31)18-28(32)21(23)4/h8-9,14,16,19-20,24-28,31-33H,4,6-7,10-13,15,17-18H2,1-3,5H3/b16-14+,22-8+,23-9-/t20-,25-,26-,27+,28+,29-,30?/m1/s1 Image of MNXM33864
SMILES (mnx)[CH3:1][CH:19]([CH3:2])[C:30](/[CH:16]=[CH:14]/[C@@H:20]([CH3:3])[C@H:26]1[CH2:12][CH2:13][C@H:27]2/[C:22](=[CH:8]/[CH:9]=[C:23]3/[CH2:17][C@@H:25]([OH:31])[CH2:18][C@H:28]([OH:32])[C:21]3=[CH2:4])[CH2:7][CH2:6][CH2:15][C@:29]12[CH3:5])([CH:24]1[CH2:10][CH2:11]1)[OH:33]
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:190320
chebi:190320
KRIFCSVCDLOHLI-TXDSMNBXSA-N 		1alpha,24-Dihydroxy-22-ene-24-cyclopropylvitamin D3
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-cyclopropyl-5-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

lipidmaps:LMST03020638
lipidmapsM:LMST03020638
KRIFCSVCDLOHLI-TXDSMNBXSA-N 		1alpha,24-Dihydroxy-22-ene-24-cyclopropylvitamin D3
(5Z,7E,22E)-(1S,3R)-24-cyclopropyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol