| Properties | Image |
|---|
| MNX_ID | MNXM12375 |
 |
| reference | metacycM:CPD-12306 |
| formula | C95H154N9O27P2 |
| global charge | -3 |
| mol weight | 1916.261 |
| InChIKey | LBVRUBUWHAWFSL-SIKABHFDSA-K |
| InChI | InChI=1S/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-3/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@@H](NC(C)=O)[C@@H](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)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:59]([CH3:2])=[CH:30][CH2:20][CH2:31]/[C:60]([CH3:3])=[CH:32]/[CH2:21][CH2:33]/[C:61]([CH3:4])=[CH:34]/[CH2:22][CH2:35]/[C:62]([CH3:5])=[CH:36]\[CH2:23][CH2:37]/[C:63]([CH3:6])=[CH:38]\[CH2:24][CH2:39]/[C:64]([CH3:7])=[CH:40]\[CH2:25][CH2:41]/[C:65]([CH3:8])=[CH:42]\[CH2:26][CH2:43]/[C:66]([CH3:9])=[CH:44]\[CH2:27][CH2:45]/[C:67]([CH3:10])=[CH:46]\[CH2:28][CH2:47]/[C:68]([CH3:11])=[CH:48]\[CH2:29][CH2:49]/[C:69]([CH3:12])=[CH:53]\[CH2:55][O:125][P:132]([OH:121])(=[O:122])[O:131][P:133]([OH:123])(=[O:124])[O:130][C@@H:95]1[C@H:83]([N:102]=[C:74]([CH3:17])[OH:108])[C@@H:87]([O:126][C@H:72]([CH3:15])[C:90](=[N:99][C@@H:70]([CH3:13])[C:89](=[N:104][C@H:76]([CH2:51][CH2:52][C:80](=[N:103][C@@H:77]([CH2:50][CH2:18][CH2:19][CH2:54][N:98]=[C:81]([CH2:56][C@H:75]([C:93](=[O:119])[OH:120])[NH2:96])[OH:110])[C:91](=[N:100][C@H:71]([CH3:14])[C:92](=[O:117])[OH:118])[OH:116])[OH:109])[C:88](=[NH:97])[OH:113])[OH:114])[OH:115])[C@H:86]([O:129][C@H:94]2[C@H:82]([N:101]=[C:73]([CH3:16])[OH:107])[C@@H:85]([OH:112])[C@H:84]([OH:111])[C@@H:78]([CH2:57][OH:105])[O:127]2)[C@@H:79]([CH2:58][OH:106])[O:128]1 |
|