| Properties | Image |
|---|
| MNX_ID | MNXM148104 |
 |
| reference | metacycM:CPD-17890 |
| formula | C79H125O27P |
| global charge | -4 |
| mol weight | 1537.816 |
| InChIKey | UTFIBNQQDSYABV-VUQWDSJBSA-J |
| InChI | InChI=1S/C79H129O27P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-98-107(96,97)106-79-66(89)60(83)67(57(45-80)99-79)100-77-64(87)61(84)69(71(104-77)74(92)93)102-78-65(88)62(85)68(72(105-78)75(94)95)101-76-63(86)58(81)59(82)70(103-76)73(90)91/h25,27,29,31,33,35,37,39,41,46,56-72,76-89H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)/p-4/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,76-,77-,78+,79-/m1/s1 |
| SMILES | C/C(=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CCC(C)CCOP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](C(=O)[O-])[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C |
MNX internals
| InChI (mnx) | InChI=1/C79H129O27P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-98-107(96,97)106-79-66(89)60(83)67(57(45-80)99-79)100-77-64(87)61(84)69(71(104-77)74(92)93)102-78-65(88)62(85)68(72(105-78)75(94)95)101-76-63(86)58(81)59(82)70(103-76)73(90)91/h25,27,29,31,33,35,37,39,41,46,56-72,76-89H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,76-,77-,78+,79-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:46]([CH3:2])[CH2:23][CH2:13][CH2:24]/[C:47]([CH3:3])=[CH:25]/[CH2:14][CH2:26]/[C:48]([CH3:4])=[CH:27]/[CH2:15][CH2:28]/[C:49]([CH3:5])=[CH:29]\[CH2:16][CH2:30]/[C:50]([CH3:6])=[CH:31]\[CH2:17][CH2:32]/[C:51]([CH3:7])=[CH:33]\[CH2:18][CH2:34]/[C:52]([CH3:8])=[CH:35]\[CH2:19][CH2:36]/[C:53]([CH3:9])=[CH:37]\[CH2:20][CH2:38]/[C:54]([CH3:10])=[CH:39]\[CH2:21][CH2:40]/[C:55]([CH3:11])=[CH:41]\[CH2:22][CH2:42][CH:56]([CH3:12])[CH2:43][CH2:44][O:98][P:107]([OH:96])(=[O:97])[O:106][C@@H:79]1[C@H:66]([OH:89])[C@@H:60]([OH:83])[C@H:67]([O:100][C@H:77]2[C@H:64]([OH:87])[C@@H:61]([OH:84])[C@H:69]([O:102][C@@H:78]3[C@H:65]([OH:88])[C@@H:62]([OH:85])[C@@H:68]([O:101][C@H:76]4[C@H:63]([OH:86])[C@@H:58]([OH:81])[C@H:59]([OH:82])[C@@H:70]([C:73](=[O:90])[OH:91])[O:103]4)[C@@H:72]([C:75](=[O:94])[OH:95])[O:105]3)[C@@H:71]([C:74](=[O:92])[OH:93])[O:104]2)[C@@H:57]([CH2:45][OH:80])[O:99]1 |
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