| Properties | Image |
MNX_ID | MNXM731232 |
 |
reference | metacycM:CPD-17833 |
formula | C80H131O4P |
global charge | -2 |
mol weight | 1187.898 |
InChIKey | BWKNNYLEGLXMHQ-AMBVJARFSA-L |
InChI | InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- |
SMILES | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CCC(C)CCOP(=O)([O-])[O-] |
MNX internals
InChI (mnx) | InChI=1/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-/t80? |
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SMILES (mnx) | [CH3:1][C:65]([CH3:2])=[CH:33][CH2:18][CH2:34]/[C:66]([CH3:3])=[CH:35]/[CH2:19][CH2:36]/[C:67]([CH3:4])=[CH:37]/[CH2:20][CH2:38]/[C:68]([CH3:5])=[CH:39]\[CH2:21][CH2:40]/[C:69]([CH3:6])=[CH:41]\[CH2:22][CH2:42]/[C:70]([CH3:7])=[CH:43]\[CH2:23][CH2:44]/[C:71]([CH3:8])=[CH:45]\[CH2:24][CH2:46]/[C:72]([CH3:9])=[CH:47]\[CH2:25][CH2:48]/[C:73]([CH3:10])=[CH:49]\[CH2:26][CH2:50]/[C:74]([CH3:11])=[CH:51]\[CH2:27][CH2:52]/[C:75]([CH3:12])=[CH:53]\[CH2:28][CH2:54]/[C:76]([CH3:13])=[CH:55]\[CH2:29][CH2:56]/[C:77]([CH3:14])=[CH:57]\[CH2:30][CH2:58]/[C:78]([CH3:15])=[CH:59]\[CH2:31][CH2:60]/[C:79]([CH3:16])=[CH:61]\[CH2:32][CH2:62][CH:80]([CH3:17])[CH2:63][CH2:64][O:84][P:85]([OH:81])([OH:82])=[O:83] |
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