| Properties | Image |
|---|
| MNX_ID | MNXM164785 |
 |
| reference | metacycM:CPD-19340 |
| formula | C82H135N3O30P4 |
| global charge | -4 |
| mol weight | 1766.869 |
| InChIKey | YDTFDEOTTACHLA-ASDKYVOASA-J |
| InChI | InChI=1S/C82H139N3O30P4/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-105-118(101,102)115-119(103,104)114-82-73(85-66(15)91)76(95)78(69(49-87)110-82)111-80-72(84-65(14)90)77(96)79(70(50-88)109-80)112-116(97,98)106-51-67(92)52-107-117(99,100)113-81-71(83-64(13)89)75(94)74(93)68(48-86)108-81/h26,28,30,32,34,36,38,40,42,44,46,67-82,86-88,92-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,83,89)(H,84,90)(H,85,91)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78?,79+,80-,81-,82+/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2[C@@H](CO)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](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C82H139N3O30P4/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-105-118(101,102)115-119(103,104)114-82-73(85-66(15)91)76(95)78(69(49-87)110-82)111-80-72(84-65(14)90)77(96)79(70(50-88)109-80)112-116(97,98)106-51-67(92)52-107-117(99,100)113-81-71(83-64(13)89)75(94)74(93)68(48-86)108-81/h26,28,30,32,34,36,38,40,42,44,46,67-82,86-88,92-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,83,89)(H,84,90)(H,85,91)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78?,79+,80-,81-,82+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:53]([CH3:2])=[CH:26][CH2:16][CH2:27]/[C:54]([CH3:3])=[CH:28]/[CH2:17][CH2:29]/[C:55]([CH3:4])=[CH:30]/[CH2:18][CH2:31]/[C:56]([CH3:5])=[CH:32]\[CH2:19][CH2:33]/[C:57]([CH3:6])=[CH:34]\[CH2:20][CH2:35]/[C:58]([CH3:7])=[CH:36]\[CH2:21][CH2:37]/[C:59]([CH3:8])=[CH:38]\[CH2:22][CH2:39]/[C:60]([CH3:9])=[CH:40]\[CH2:23][CH2:41]/[C:61]([CH3:10])=[CH:42]\[CH2:24][CH2:43]/[C:62]([CH3:11])=[CH:44]\[CH2:25][CH2:45]/[C:63]([CH3:12])=[CH:46]\[CH2:47][O:105][P:118]([OH:101])(=[O:102])[O:115][P:119]([OH:103])(=[O:104])[O:114][C@@H:82]1[C@H:73]([N:85]=[C:66]([CH3:15])[OH:91])[C@@H:76]([OH:95])[CH:78]([O:111][C@H:80]2[C@@H:72]([N:84]=[C:65]([CH3:14])[OH:90])[C@@H:77]([OH:96])[C@H:79]([O:112][P:116]([OH:97])(=[O:98])[O:106][CH2:51][C@@H:67]([CH2:52][O:107][P:117]([OH:99])(=[O:100])[O:113][C@H:81]3[C@H:71]([N:83]=[C:64]([CH3:13])[OH:89])[C@@H:75]([OH:94])[C@@H:74]([OH:93])[C@@H:68]([CH2:48][OH:86])[O:108]3)[OH:92])[C@@H:70]([CH2:50][OH:88])[O:109]2)[C@@H:69]([CH2:49][OH:87])[O:110]1 |
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