| Properties | Image |
|---|
| MNX_ID | MNXM1132635 |
 |
| reference | metacycM:CPD-23911 |
| formula | C85H138N2O26P2 |
| global charge | -2 |
| mol weight | 1665.975 |
| InChIKey | LVDVOTNMBPMKLN-GOSHSQROSA-L |
| InChI | InChI=1S/C85H140N2O26P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-104-114(99,100)113-115(101,102)112-82-71(87-66(16)90)80(73(93)68(50-88)107-82)110-84-77(97)75(95)79(69(108-84)51-103-67(17)91)109-85-78(98)81(72(92)64(14)106-85)111-83-76(96)74(94)70(63(13)105-83)86-65(15)89/h28,30,32,34,36,38,40,42,44,46,48,63-64,68-85,88,92-98H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,86,89)(H,87,90)(H,99,100)(H,101,102)/p-2/b53-30+,54-32+,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,64+,68-,69-,70-,71-,72-,73+,74+,75-,76+,77-,78+,79-,80-,81-,82-,83-,84+,85+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[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](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](NC(C)=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C85H140N2O26P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-104-114(99,100)113-115(101,102)112-82-71(87-66(16)90)80(73(93)68(50-88)107-82)110-84-77(97)75(95)79(69(108-84)51-103-67(17)91)109-85-78(98)81(72(92)64(14)106-85)111-83-76(96)74(94)70(63(13)105-83)86-65(15)89/h28,30,32,34,36,38,40,42,44,46,48,63-64,68-85,88,92-98H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,86,89)(H,87,90)(H,99,100)(H,101,102)/b53-30+,54-32+,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,64+,68-,69-,70-,71-,72-,73+,74+,75-,76+,77-,78+,79-,80-,81-,82-,83-,84+,85+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:52]([CH3:2])=[CH:28][CH2:18][CH2:29]/[C:53]([CH3:3])=[CH:30]/[CH2:19][CH2:31]/[C:54]([CH3:4])=[CH:32]/[CH2:20][CH2:33]/[C:55]([CH3:5])=[CH:34]\[CH2:21][CH2:35]/[C:56]([CH3:6])=[CH:36]\[CH2:22][CH2:37]/[C:57]([CH3:7])=[CH:38]\[CH2:23][CH2:39]/[C:58]([CH3:8])=[CH:40]\[CH2:24][CH2:41]/[C:59]([CH3:9])=[CH:42]\[CH2:25][CH2:43]/[C:60]([CH3:10])=[CH:44]\[CH2:26][CH2:45]/[C:61]([CH3:11])=[CH:46]\[CH2:27][CH2:47]/[C:62]([CH3:12])=[CH:48]\[CH2:49][O:104][P:114]([OH:99])(=[O:100])[O:113][P:115]([OH:101])(=[O:102])[O:112][C@@H:82]1[C@H:71]([N:87]=[C:66]([CH3:16])[OH:90])[C@@H:80]([O:110][C@H:84]2[C@H:77]([OH:97])[C@@H:75]([OH:95])[C@H:79]([O:109][C@H:85]3[C@@H:78]([OH:98])[C@H:81]([O:111][C@@H:83]4[C@@H:76]([OH:96])[C@@H:74]([OH:94])[C@H:70]([N:86]=[C:65]([CH3:15])[OH:89])[C@@H:63]([CH3:13])[O:105]4)[C@H:72]([OH:92])[C@H:64]([CH3:14])[O:106]3)[C@@H:69]([CH2:51][O:103][C:67]([CH3:17])=[O:91])[O:108]2)[C@@H:73]([OH:93])[C@@H:68]([CH2:50][OH:88])[O:107]1 |
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