| Properties | Image |
|---|
| MNX_ID | MNXM45092 |
 |
| reference | metacycM:CPD-12455 |
| formula | C54H90O11P |
| global charge | -1 |
| mol weight | 946.277 |
| InChIKey | DRFUADABOVAILU-OPGLVZKVSA-M |
| InChI | InChI=1S/C54H91O11P/c1-39(2)19-12-21-41(5)23-14-25-43(7)27-16-28-44(8)29-17-31-46(10)33-35-62-37-48(38-64-66(60,61)65-54-52(58)50(56)49(55)51(57)53(54)59)63-36-34-47(11)32-18-30-45(9)26-15-24-42(6)22-13-20-40(3)4/h19-20,23-24,27,29-30,33-34,48-59H,12-18,21-22,25-26,28,31-32,35-38H2,1-11H3,(H,60,61)/p-1/b41-23+,42-24+,43-27+,44-29+,45-30+,46-33+,47-34+/t48-,49-,50-,51+,52+,53+,54-/m0/s1 |
| SMILES | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C54H91O11P/c1-39(2)19-12-21-41(5)23-14-25-43(7)27-16-28-44(8)29-17-31-46(10)33-35-62-37-48(38-64-66(60,61)65-54-52(58)50(56)49(55)51(57)53(54)59)63-36-34-47(11)32-18-30-45(9)26-15-24-42(6)22-13-20-40(3)4/h19-20,23-24,27,29-30,33-34,48-59H,12-18,21-22,25-26,28,31-32,35-38H2,1-11H3,(H,60,61)/b41-23+,42-24+,43-27+,44-29+,45-30+,46-33+,47-34+/t48-,49-,50-,51+,52+,53+,54-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:39]([CH3:2])=[CH:19][CH2:12][CH2:21]/[C:41]([CH3:5])=[CH:23]/[CH2:14][CH2:25]/[C:43]([CH3:7])=[CH:27]/[CH2:16][CH2:28]/[C:44]([CH3:8])=[CH:29]/[CH2:17][CH2:31]/[C:46]([CH3:10])=[CH:33]/[CH2:35][O:62][CH2:37][C@@H:48]([CH2:38][O:64][P:66]([OH:60])(=[O:61])[O:65][C@H:54]1[C@H:52]([OH:58])[C@@H:50]([OH:56])[C@H:49]([OH:55])[C@@H:51]([OH:57])[C@H:53]1[OH:59])[O:63][CH2:36]/[CH:34]=[C:47](\[CH3:11])[CH2:32][CH2:18]/[CH:30]=[C:45](\[CH3:9])[CH2:26][CH2:15]/[CH:24]=[C:42](\[CH3:6])[CH2:22][CH2:13][CH:20]=[C:40]([CH3:3])[CH3:4] |
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