| Properties | Image |
|---|
| MNX_ID | MNXM165107 |
 |
| reference | metacycM:CPD-19307 |
| formula | C79H132N2O29P4 |
| global charge | -4 |
| mol weight | 1697.806 |
| InChIKey | KFPAGFLTIOIHLD-GPQIZLBOSA-J |
| InChI | InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76?,77-,78+,79-/m1/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-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76?,77-,78+,79-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:53]([CH3:2])=[CH:25][CH2:15][CH2:26]/[C:54]([CH3:3])=[CH:27]/[CH2:16][CH2:28]/[C:55]([CH3:4])=[CH:29]/[CH2:17][CH2:30]/[C:56]([CH3:5])=[CH:31]\[CH2:18][CH2:32]/[C:57]([CH3:6])=[CH:33]\[CH2:19][CH2:34]/[C:58]([CH3:7])=[CH:35]\[CH2:20][CH2:36]/[C:59]([CH3:8])=[CH:37]\[CH2:21][CH2:38]/[C:60]([CH3:9])=[CH:39]\[CH2:22][CH2:40]/[C:61]([CH3:10])=[CH:41]\[CH2:23][CH2:42]/[C:62]([CH3:11])=[CH:43]\[CH2:24][CH2:44]/[C:63]([CH3:12])=[CH:45]\[CH2:46][O:101][P:113]([OH:97])(=[O:98])[O:110][P:114]([OH:99])(=[O:100])[O:109][C@@H:79]1[C@H:72]([N:81]=[C:65]([CH3:14])[OH:86])[C@@H:74]([OH:91])[CH:76]([O:107][C@H:78]2[C@@H:71]([N:80]=[C:64]([CH3:13])[OH:85])[C@@H:75]([OH:92])[C@H:77]([O:108][P:112]([OH:95])(=[O:96])[O:103][CH2:51][C@@H:66]([CH2:50][O:102][P:111]([OH:93])(=[O:94])[O:104][CH2:52][C@H:68]([C@H:73]([C@H:67]([CH2:47][OH:82])[OH:88])[OH:90])[OH:89])[OH:87])[C@@H:70]([CH2:49][OH:84])[O:105]2)[C@@H:69]([CH2:48][OH:83])[O:106]1 |
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