| Properties | Image |
|---|
| MNX_ID | MNXM12365 |
 |
| reference | metacycM:CPD-11998 |
| formula | C90H144N8O28P2 |
| global charge | -4 |
| mol weight | 1848.118 |
| InChIKey | AQVONDPMIZLLED-SCGPKVQTSA-J |
| InChI | InChI=1S/C90H148N8O28P2/c1-54(2)28-18-29-55(3)30-19-31-56(4)32-20-33-57(5)34-21-35-58(6)36-22-37-59(7)38-23-39-60(8)40-24-41-61(9)42-25-43-62(10)44-26-45-63(11)50-51-120-127(116,117)126-128(118,119)125-90-77(96-69(17)102)81(80(74(53-100)123-90)124-89-76(95-68(16)101)79(105)78(104)73(52-99)122-89)121-67(15)84(108)92-65(13)83(107)98-72(88(114)115)48-49-75(103)97-71(47-27-46-70(91)87(112)113)85(109)93-64(12)82(106)94-66(14)86(110)111/h28,30,32,34,36,38,40,42,44,50,64-67,70-74,76-81,89-90,99-100,104-105H,18-27,29,31,33,35,37,39,41,43,45-49,51-53,91H2,1-17H3,(H,92,108)(H,93,109)(H,94,106)(H,95,101)(H,96,102)(H,97,103)(H,98,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-4/b55-30+,56-32+,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-50-/t64-,65+,66-,67-,70-,71+,72-,73-,74-,76-,77-,78-,79-,80-,81-,89+,90-/m1/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](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[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)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C90H148N8O28P2/c1-54(2)28-18-29-55(3)30-19-31-56(4)32-20-33-57(5)34-21-35-58(6)36-22-37-59(7)38-23-39-60(8)40-24-41-61(9)42-25-43-62(10)44-26-45-63(11)50-51-120-127(116,117)126-128(118,119)125-90-77(96-69(17)102)81(80(74(53-100)123-90)124-89-76(95-68(16)101)79(105)78(104)73(52-99)122-89)121-67(15)84(108)92-65(13)83(107)98-72(88(114)115)48-49-75(103)97-71(47-27-46-70(91)87(112)113)85(109)93-64(12)82(106)94-66(14)86(110)111/h28,30,32,34,36,38,40,42,44,50,64-67,70-74,76-81,89-90,99-100,104-105H,18-27,29,31,33,35,37,39,41,43,45-49,51-53,91H2,1-17H3,(H,92,108)(H,93,109)(H,94,106)(H,95,101)(H,96,102)(H,97,103)(H,98,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/b55-30+,56-32+,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-50-/t64-,65+,66-,67-,70-,71+,72-,73-,74-,76-,77-,78-,79-,80-,81-,89+,90-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:54]([CH3:2])=[CH:28][CH2:18][CH2:29]/[C:55]([CH3:3])=[CH:30]/[CH2:19][CH2:31]/[C:56]([CH3:4])=[CH:32]/[CH2:20][CH2:33]/[C:57]([CH3:5])=[CH:34]\[CH2:21][CH2:35]/[C:58]([CH3:6])=[CH:36]\[CH2:22][CH2:37]/[C:59]([CH3:7])=[CH:38]\[CH2:23][CH2:39]/[C:60]([CH3:8])=[CH:40]\[CH2:24][CH2:41]/[C:61]([CH3:9])=[CH:42]\[CH2:25][CH2:43]/[C:62]([CH3:10])=[CH:44]\[CH2:26][CH2:45]/[C:63]([CH3:11])=[CH:50]\[CH2:51][O:120][P:127]([OH:116])(=[O:117])[O:126][P:128]([OH:118])(=[O:119])[O:125][C@@H:90]1[C@H:77]([N:96]=[C:69]([CH3:17])[OH:102])[C@@H:81]([O:121][C@H:67]([CH3:15])[C:84](=[N:92][C@@H:65]([CH3:13])[C:83](=[N:98][C@H:72]([CH2:48][CH2:49][C:75](=[N:97][C@@H:71]([CH2:47][CH2:27][CH2:46][C@H:70]([C:87](=[O:112])[OH:113])[NH2:91])[C:85](=[N:93][C@H:64]([CH3:12])[C:82](=[N:94][C@H:66]([CH3:14])[C:86](=[O:110])[OH:111])[OH:106])[OH:109])[OH:103])[C:88](=[O:114])[OH:115])[OH:107])[OH:108])[C@H:80]([O:124][C@H:89]2[C@H:76]([N:95]=[C:68]([CH3:16])[OH:101])[C@@H:79]([OH:105])[C@H:78]([OH:104])[C@@H:73]([CH2:52][OH:99])[O:122]2)[C@@H:74]([CH2:53][OH:100])[O:123]1 |
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