| Properties | Image |
|---|
| MNX_ID | MNXM13297 |
 |
| reference | metacycM:CPD-12788 |
| formula | C101H161O44P2 |
| global charge | -3 |
| mol weight | 2141.303 |
| InChIKey | OTFBINXSWLCQRM-APXDDPKCSA-K |
| InChI | InChI=1S/C101H164O44P2/c1-16-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)48-132-146(124,125)145-147(126,127)144-100-87(120)81(114)89(71(138-100)52-129-66(15)104)139-99-88(121)90(76(109)67(47-102)134-99)140-101-92(80(113)75(108)68(137-101)49-128-65(14)103)142-98-86(119)82(115)91(93(143-98)94(122)123)141-97-85(118)79(112)74(107)70(136-97)51-131-96-84(117)78(111)73(106)69(135-96)50-130-95-83(116)77(110)72(105)64(13)133-95/h16,28,30,32,34,36,38,40,42,44,46,64,67-93,95-102,105-121H,17-27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,122,123)(H,124,125)(H,126,127)/p-3/b53-16-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42+,62-44+,63-46+/t64-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,95+,96+,97+,98+,99-,100+,101+/m0/s1 |
| SMILES | C/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)CC/C=C(\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C101H164O44P2/c1-16-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)48-132-146(124,125)145-147(126,127)144-100-87(120)81(114)89(71(138-100)52-129-66(15)104)139-99-88(121)90(76(109)67(47-102)134-99)140-101-92(80(113)75(108)68(137-101)49-128-65(14)103)142-98-86(119)82(115)91(93(143-98)94(122)123)141-97-85(118)79(112)74(107)70(136-97)51-131-96-84(117)78(111)73(106)69(135-96)50-130-95-83(116)77(110)72(105)64(13)133-95/h16,28,30,32,34,36,38,40,42,44,46,64,67-93,95-102,105-121H,17-27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,122,123)(H,124,125)(H,126,127)/b53-16-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42+,62-44+,63-46+/t64-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,95+,96+,97+,98+,99-,100+,101+/m0/s1 |
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| SMILES (mnx) | [CH3:1]/[CH:16]=[C:53](/[CH3:2])[CH2:27][CH2:17]/[CH:28]=[C:54](/[CH3:3])[CH2:29][CH2:18]/[CH:30]=[C:55](/[CH3:4])[CH2:31][CH2:19]/[CH:32]=[C:56](/[CH3:5])[CH2:33][CH2:20]/[CH:34]=[C:57](/[CH3:6])[CH2:35][CH2:21]/[CH:36]=[C:58](/[CH3:7])[CH2:37][CH2:22]/[CH:38]=[C:59](/[CH3:8])[CH2:39][CH2:23]/[CH:40]=[C:60](/[CH3:9])[CH2:41][CH2:24]/[CH:42]=[C:61](\[CH3:10])[CH2:43][CH2:25]/[CH:44]=[C:62](\[CH3:11])[CH2:45][CH2:26]/[CH:46]=[C:63](\[CH3:12])[CH2:48][O:132][P:146]([OH:124])(=[O:125])[O:145][P:147]([OH:126])(=[O:127])[O:144][C@@H:100]1[C@H:87]([OH:120])[C@@H:81]([OH:114])[C@H:89]([O:139][C@H:99]2[C@H:88]([OH:121])[C@@H:90]([O:140][C@@H:101]3[C@@H:92]([O:142][C@H:98]4[C@H:86]([OH:119])[C@@H:82]([OH:115])[C@H:91]([O:141][C@@H:97]5[C@H:85]([OH:118])[C@@H:79]([OH:112])[C@H:74]([OH:107])[C@@H:70]([CH2:51][O:131][C@H:96]6[C@H:84]([OH:117])[C@@H:78]([OH:111])[C@H:73]([OH:106])[C@@H:69]([CH2:50][O:130][C@H:95]7[C@H:83]([OH:116])[C@H:77]([OH:110])[C@@H:72]([OH:105])[C@H:64]([CH3:13])[O:133]7)[O:135]6)[O:136]5)[C@@H:93]([C:94](=[O:122])[OH:123])[O:143]4)[C@@H:80]([OH:113])[C@H:75]([OH:108])[C@@H:68]([CH2:49][O:128][C:65]([CH3:14])=[O:103])[O:137]3)[C@H:76]([OH:109])[C@@H:67]([CH2:47][OH:102])[O:134]2)[C@@H:71]([CH2:52][O:129][C:66]([CH3:15])=[O:104])[O:138]1 |
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