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PG(PGD1/20:4(8Z,11Z,14Z,17Z))

PropertiesImage
MNX_IDMNXM1523452 Image of MNXM1523452
referencehmdb:HMDB0270105
formulaC46H77O13P
global charge0
mol weight869.083
InChIKeySAMSWDZEGPNLHV-UNTOXOBGSA-N
InChIInChI=1S/C46H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-46(53)59-40(37-58-60(54,55)57-35-39(49)34-47)36-56-45(52)29-25-22-21-24-28-41-42(44(51)33-43(41)50)32-31-38(48)27-23-6-4-2/h5,7,9-10,12-13,15-16,31-32,38-43,47-50H,3-4,6,8,11,14,17-30,33-37H2,1-2H3,(H,54,55)/b7-5-,10-9-,13-12-,16-15-,32-31+/t38-,39-,40+,41+,42+,43-/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@@H](O)CO
MNX internals
InChI (mnx)InChI=1/C46H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-46(53)59-40(37-58-60(54,55)57-35-39(49)34-47)36-56-45(52)29-25-22-21-24-28-41-42(44(51)33-43(41)50)32-31-38(48)27-23-6-4-2/h5,7,9-10,12-13,15-16,31-32,38-43,47-50H,3-4,6,8,11,14,17-30,33-37H2,1-2H3,(H,54,55)/b7-5-,10-9-,13-12-,16-15-,32-31+/t38-,39-,40+,41+,42+,43-/m0/s1 Image of MNXM1523452
SMILES (mnx)[CH3:1][CH2:3]/[CH:5]=[CH:7]\[CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\[CH2:14]/[CH:15]=[CH:16]\[CH2:17][CH2:18][CH2:19][CH2:20][CH2:26][CH2:30][C:46](=[O:53])[O:59][C@H:40]([CH2:36][O:56][C:45]([CH2:29][CH2:25][CH2:22][CH2:21][CH2:24][CH2:28][C@@H:41]1[C@@H:42](/[CH:32]=[CH:31]/[C@H:38]([CH2:27][CH2:23][CH2:6][CH2:4][CH3:2])[OH:48])[C:44](=[O:51])[CH2:33][C@@H:43]1[OH:50])=[O:52])[CH2:37][O:58][P:60]([OH:54])(=[O:55])[O:57][CH2:35][C@H:39]([CH2:34][OH:47])[OH:49]
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
hmdb:HMDB0270105
SAMSWDZEGPNLHV-UNTOXOBGSA-N 		PG(PGD1/20:4(8Z,11Z,14Z,17Z))
(2S)-2,3-dihydroxypropoxy((2R)-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy)phosphinic acid
[(2S)-2,3-Dihydroxypropoxy][(2R)-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinate
[(2S)-2,3-dihydroxypropoxy][(2R)-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid