| Properties | Image |
|---|
| MNX_ID | MNXM1372293 |
 |
| reference | metacycM:CPD0-2289 |
| formula | C69H113NO16P2 |
| global charge | -2 |
| mol weight | 1274.602 |
| InChIKey | ORYXFVQODWYDMG-JXWMOMLFSA-L |
| InChI | InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+ |
| SMILES | CC(=O)NC1C(OP(=O)([O-])OP(=O)([O-])OC/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)OC(CO)C(O)C1OC1OC(C)C(O)C(O)C1O |
MNX internals
| InChI (mnx) | InChI=1/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t59?,61?,62?,63?,64?,65?,66?,67?,68?,69? |
 |
| SMILES (mnx) | [CH3:1][C:48]([CH3:2])=[CH:25][CH2:15][CH2:26]/[C:49]([CH3:3])=[CH:27]/[CH2:16][CH2:28]/[C:50]([CH3:4])=[CH:29]/[CH2:17][CH2:30]/[C:51]([CH3:5])=[CH:31]/[CH2:18][CH2:32]/[C:52]([CH3:6])=[CH:33]/[CH2:19][CH2:34]/[C:53]([CH3:7])=[CH:35]/[CH2:20][CH2:36]/[C:54]([CH3:8])=[CH:37]/[CH2:21][CH2:38]/[C:55]([CH3:9])=[CH:39]/[CH2:22][CH2:40]/[C:56]([CH3:10])=[CH:41]/[CH2:23][CH2:42]/[C:57]([CH3:11])=[CH:43]/[CH2:24][CH2:44]/[C:58]([CH3:12])=[CH:45]/[CH2:46][O:81][P:87]([OH:77])(=[O:78])[O:86][P:88]([OH:79])(=[O:80])[O:85][CH:68]1[CH:62]([N:70]=[C:60]([CH3:14])[OH:72])[CH:67]([O:84][CH:69]2[CH:66]([OH:76])[CH:65]([OH:75])[CH:63]([OH:73])[CH:59]([CH3:13])[O:82]2)[CH:64]([OH:74])[CH:61]([CH2:47][OH:71])[O:83]1 |
|