| Properties | Image |
|---|
| MNX_ID | MNXM147858 |
 |
| reference | metacycM:CPD-17862 |
| formula | C85H137N5O23P |
| global charge | -3 |
| mol weight | 1628.017 |
| InChIKey | JOLCRYASIXNYAW-KKCXFMQFSA-K |
| InChI | InChI=1S/C85H140N5O23P/c1-51(2)28-18-29-52(3)30-19-31-53(4)32-20-33-54(5)34-21-35-55(6)36-22-37-56(7)38-23-39-57(8)40-24-41-58(9)42-25-43-59(10)44-26-45-60(11)46-27-47-61(12)48-49-107-114(105,106)113-85-72(89-66(17)96)76(73(97)67(50-91)108-85)109-83-70(87-64(15)94)69(86-63(14)93)77(79(112-83)82(103)104)110-84-71(88-65(16)95)74(98)75(99)78(111-84)80(100)90-68(62(13)92)81(101)102/h30,32,34,36,38,40,42,44,46,51,61-62,67-79,83-85,91-92,97-99H,18-29,31,33,35,37,39,41,43,45,47-50H2,1-17H3,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,100)(H,101,102)(H,103,104)(H,105,106)/p-3/b52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61?,62-,67-,68+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78+,79+,83-,84-,85-/m1/s1 |
| SMILES | CC(=O)N[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OCCC(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)CCCC(C)C)[C@@H]2NC(C)=O)O[C@H](C(=O)[O-])[C@H]1O[C@@H]1O[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C85H140N5O23P/c1-51(2)28-18-29-52(3)30-19-31-53(4)32-20-33-54(5)34-21-35-55(6)36-22-37-56(7)38-23-39-57(8)40-24-41-58(9)42-25-43-59(10)44-26-45-60(11)46-27-47-61(12)48-49-107-114(105,106)113-85-72(89-66(17)96)76(73(97)67(50-91)108-85)109-83-70(87-64(15)94)69(86-63(14)93)77(79(112-83)82(103)104)110-84-71(88-65(16)95)74(98)75(99)78(111-84)80(100)90-68(62(13)92)81(101)102/h30,32,34,36,38,40,42,44,46,51,61-62,67-79,83-85,91-92,97-99H,18-29,31,33,35,37,39,41,43,45,47-50H2,1-17H3,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,100)(H,101,102)(H,103,104)(H,105,106)/b52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61?,62-,67-,68+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78+,79+,83-,84-,85-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:51]([CH3:2])[CH2:28][CH2:18][CH2:29]/[C:52]([CH3:3])=[CH:30]/[CH2:19][CH2:31]/[C:53]([CH3:4])=[CH:32]/[CH2:20][CH2:33]/[C:54]([CH3:5])=[CH:34]\[CH2:21][CH2:35]/[C:55]([CH3:6])=[CH:36]\[CH2:22][CH2:37]/[C:56]([CH3:7])=[CH:38]\[CH2:23][CH2:39]/[C:57]([CH3:8])=[CH:40]\[CH2:24][CH2:41]/[C:58]([CH3:9])=[CH:42]\[CH2:25][CH2:43]/[C:59]([CH3:10])=[CH:44]\[CH2:26][CH2:45]/[C:60]([CH3:11])=[CH:46]\[CH2:27][CH2:47][CH:61]([CH3:12])[CH2:48][CH2:49][O:107][P:114]([OH:105])(=[O:106])[O:113][C@@H:85]1[C@H:72]([N:89]=[C:66]([CH3:17])[OH:96])[C@@H:76]([O:109][C@H:83]2[C@H:70]([N:87]=[C:64]([CH3:15])[OH:94])[C@@H:69]([N:86]=[C:63]([CH3:14])[OH:93])[C@H:77]([O:110][C@H:84]3[C@H:71]([N:88]=[C:65]([CH3:16])[OH:95])[C@@H:74]([OH:98])[C@H:75]([OH:99])[C@@H:78]([C:80](=[N:90][C@@H:68]([C@@H:62]([CH3:13])[OH:92])[C:81](=[O:101])[OH:102])[OH:100])[O:111]3)[C@@H:79]([C:82](=[O:103])[OH:104])[O:112]2)[C@H:73]([OH:97])[C@@H:67]([CH2:50][OH:91])[O:108]1 |
|