| Properties | Image |
|---|
| MNX_ID | MNXM147526 |
 |
| reference | metacycM:CPD-17889 |
| formula | C80H127O27P |
| global charge | -4 |
| mol weight | 1551.843 |
| InChIKey | STBSADYLIZFQTB-UPWMNQQUSA-J |
| InChI | InChI=1S/C80H131O27P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-99-108(96,97)107-80-66(89)59(82)67(58(46-81)100-80)101-77-64(87)61(84)69(72(105-77)75(92)93)103-79-65(88)62(85)70(73(106-79)76(94)95)102-78-63(86)60(83)68(98-13)71(104-78)74(90)91/h26,28,30,32,34,36,38,40,42,47,57-73,77-89H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)/p-4/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71+,72+,73+,77-,78-,79+,80-/m1/s1 |
| SMILES | CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](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)O[C@@H]4CO)O[C@@H]3C(=O)[O-])O[C@@H]2C(=O)[O-])O[C@@H]1C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C80H131O27P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-99-108(96,97)107-80-66(89)59(82)67(58(46-81)100-80)101-77-64(87)61(84)69(72(105-77)75(92)93)103-79-65(88)62(85)70(73(106-79)76(94)95)102-78-63(86)60(83)68(98-13)71(104-78)74(90)91/h26,28,30,32,34,36,38,40,42,47,57-73,77-89H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71+,72+,73+,77-,78-,79+,80-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:47]([CH3:2])[CH2:24][CH2:14][CH2:25]/[C:48]([CH3:3])=[CH:26]/[CH2:15][CH2:27]/[C:49]([CH3:4])=[CH:28]/[CH2:16][CH2:29]/[C:50]([CH3:5])=[CH:30]\[CH2:17][CH2:31]/[C:51]([CH3:6])=[CH:32]\[CH2:18][CH2:33]/[C:52]([CH3:7])=[CH:34]\[CH2:19][CH2:35]/[C:53]([CH3:8])=[CH:36]\[CH2:20][CH2:37]/[C:54]([CH3:9])=[CH:38]\[CH2:21][CH2:39]/[C:55]([CH3:10])=[CH:40]\[CH2:22][CH2:41]/[C:56]([CH3:11])=[CH:42]\[CH2:23][CH2:43][CH:57]([CH3:12])[CH2:44][CH2:45][O:99][P:108]([OH:96])(=[O:97])[O:107][C@@H:80]1[C@H:66]([OH:89])[C@@H:59]([OH:82])[C@H:67]([O:101][C@H:77]2[C@H:64]([OH:87])[C@@H:61]([OH:84])[C@H:69]([O:103][C@@H:79]3[C@H:65]([OH:88])[C@@H:62]([OH:85])[C@@H:70]([O:102][C@H:78]4[C@H:63]([OH:86])[C@@H:60]([OH:83])[C@H:68]([O:98][CH3:13])[C@@H:71]([C:74](=[O:90])[OH:91])[O:104]4)[C@@H:73]([C:76](=[O:94])[OH:95])[O:106]3)[C@@H:72]([C:75](=[O:92])[OH:93])[O:105]2)[C@@H:58]([CH2:46][OH:81])[O:100]1 |
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