| Properties | Image |
|---|
| MNX_ID | MNXM727423 |
 |
| reference | metacycM:CPD-190 |
| formula | C88H145NO12P2 |
| global charge | -2 |
| mol weight | 1471.071 |
| InChIKey | PJOHRMFBCONSHW-VVMSOZENSA-L |
| InChI | InChI=1S/C88H147NO12P2/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-98-102(94,95)101-103(96,97)100-88-85(89-83(18)91)87(93)86(92)84(66-90)99-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)(H,96,97)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OCCC(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)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C88H147NO12P2/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-98-102(94,95)101-103(96,97)100-88-85(89-83(18)91)87(93)86(92)84(66-90)99-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)(H,96,97)/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:67]([CH3:2])=[CH:34][CH2:19][CH2:35]/[C:68]([CH3:3])=[CH:36]/[CH2:20][CH2:37]/[C:69]([CH3:4])=[CH:38]/[CH2:21][CH2:39]/[C:70]([CH3:5])=[CH:40]\[CH2:22][CH2:41]/[C:71]([CH3:6])=[CH:42]\[CH2:23][CH2:43]/[C:72]([CH3:7])=[CH:44]\[CH2:24][CH2:45]/[C:73]([CH3:8])=[CH:46]\[CH2:25][CH2:47]/[C:74]([CH3:9])=[CH:48]\[CH2:26][CH2:49]/[C:75]([CH3:10])=[CH:50]\[CH2:27][CH2:51]/[C:76]([CH3:11])=[CH:52]\[CH2:28][CH2:53]/[C:77]([CH3:12])=[CH:54]\[CH2:29][CH2:55]/[C:78]([CH3:13])=[CH:56]\[CH2:30][CH2:57]/[C:79]([CH3:14])=[CH:58]\[CH2:31][CH2:59]/[C:80]([CH3:15])=[CH:60]\[CH2:32][CH2:61]/[C:81]([CH3:16])=[CH:62]\[CH2:33][CH2:63][CH:82]([CH3:17])[CH2:64][CH2:65][O:98][P:102]([OH:94])(=[O:95])[O:101][P:103]([OH:96])(=[O:97])[O:100][C@@H:88]1[C@H:85]([N:89]=[C:83]([CH3:18])[OH:91])[C@@H:87]([OH:93])[C@H:86]([OH:92])[C@@H:84]([CH2:66][OH:90])[O:99]1 |
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