| Properties | Image |
|---|
| MNX_ID | MNXM163976 |
 |
| reference | metacycM:CPD-19327 |
| formula | C95H163N5O35P4 |
| global charge | -2 |
| mol weight | 2059.245 |
| InChIKey | VXZVNUMMYQWZJX-UMIKLXFESA-L |
| InChI | InChI=1S/C95H165N5O35P4/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)50-52-123-138(118,119)135-139(120,121)134-94-81(98-72(15)103)90(79(96)70(13)128-94)132-95-89(113)88(112)85(109)78(131-95)58-127-137(116,117)125-56-75(106)83(107)74(105)55-122-92-82(99-73(16)104)91(86(110)76(54-101)129-92)133-93-80(97-71(14)102)87(111)84(108)77(130-93)57-126-136(114,115)124-53-51-100(17,18)19/h30,32,34,36,38,40,42,44,46,48,50,70,74-95,101,105-113H,20-29,31,33,35,37,39,41,43,45,47,49,51-58,96H2,1-19H3,(H6-,97,98,99,102,103,104,114,115,116,117,118,119,120,121)/p-2/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-/t70-,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89-,90+,91-,92-,93-,94+,95+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OC[C@H]3O[C@@H](O[C@H]4[C@@H]([NH3+])[C@@H](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)[C@@H]4NC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C95H165N5O35P4/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)50-52-123-138(118,119)135-139(120,121)134-94-81(98-72(15)103)90(79(96)70(13)128-94)132-95-89(113)88(112)85(109)78(131-95)58-127-137(116,117)125-56-75(106)83(107)74(105)55-122-92-82(99-73(16)104)91(86(110)76(54-101)129-92)133-93-80(97-71(14)102)87(111)84(108)77(130-93)57-126-136(114,115)124-53-51-100(17,18)19/h30,32,34,36,38,40,42,44,46,48,50,70,74-95,101,105-113H,20-29,31,33,35,37,39,41,43,45,47,49,51-58,96H2,1-19H3,(H6-,97,98,99,102,103,104,114,115,116,117,118,119,120,121)/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-/t70-,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89-,90+,91-,92-,93-,94+,95+/m1/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:50]\[CH2:52][O:123][P:138](=[O:118])([OH:119])[O:135][P:139](=[O:120])([O-:121])[O:134][C@H:94]1[C@H:81]([N:98]=[C:72]([CH3:15])[OH:103])[C@@H:90]([O:132][C@H:95]2[C@H:89]([OH:113])[C@@H:88]([OH:112])[C@H:85]([OH:109])[C@@H:78]([CH2:58][O:127][P:137](=[O:116])([OH:117])[O:125][CH2:56][C@H:75]([C@H:83]([C@H:74]([CH2:55][O:122][C@H:92]3[C@H:82]([N:99]=[C:73]([CH3:16])[OH:104])[C@@H:91]([O:133][C@@H:93]4[C@H:80]([N:97]=[C:71]([CH3:14])[OH:102])[C@@H:87]([OH:111])[C@@H:84]([OH:108])[C@@H:77]([CH2:57][O:126][P:136](=[O:114])([OH:115])[O:124][CH2:53][CH2:51][N+:100]([CH3:17])([CH3:18])[CH3:19])[O:130]4)[C@@H:86]([OH:110])[C@@H:76]([CH2:54][OH:101])[O:129]3)[OH:105])[OH:107])[OH:106])[O:131]2)[C@@H:79]([NH2:96])[C@@H:70]([CH3:13])[O:128]1 |
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