| Properties | Image |
|---|
| MNX_ID | MNXM22459 |
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| reference | metacycM:CPD-12780 |
| formula | C115H184O59P2 |
| global charge | -4 |
| mol weight | 2572.626 |
| InChIKey | XLCWVZZEIFORCS-UYKHHSJGSA-J |
| InChI | InChI=1S/C115H188O59P2/c1-53(2)23-13-24-54(3)25-14-26-55(4)27-15-28-56(5)29-16-30-57(6)31-17-32-58(7)33-18-34-59(8)35-19-36-60(9)37-20-38-61(10)39-21-40-62(11)41-22-42-63(12)43-44-153-175(149,150)174-176(151,152)173-113-90(142)82(134)94(70(51-122)161-113)163-112-92(144)99(168-115-101(80(132)75(127)67(48-119)158-115)170-110-89(141)84(136)98(103(172-110)105(147)148)167-107-86(138)78(130)73(125)65(46-117)155-107)95(71(52-123)160-112)164-108-87(139)81(133)93(69(50-121)159-108)162-111-91(143)96(76(128)68(49-120)156-111)165-114-100(79(131)74(126)66(47-118)157-114)169-109-88(140)83(135)97(102(171-109)104(145)146)166-106-85(137)77(129)72(124)64(45-116)154-106/h23,25,27,29,31,33,35,37,39,41,43,64-103,106-144H,13-22,24,26,28,30,32,34,36,38,40,42,44-52H2,1-12H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/b54-25+,55-27+,56-29+,57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+/t64-,65-,66-,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-,94-,95-,96+,97+,98+,99-,100+,101+,102+,103+,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-/m1/s1 |
| SMILES | CC(C)=CCC/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](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[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](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/C115H188O59P2/c1-53(2)23-13-24-54(3)25-14-26-55(4)27-15-28-56(5)29-16-30-57(6)31-17-32-58(7)33-18-34-59(8)35-19-36-60(9)37-20-38-61(10)39-21-40-62(11)41-22-42-63(12)43-44-153-175(149,150)174-176(151,152)173-113-90(142)82(134)94(70(51-122)161-113)163-112-92(144)99(168-115-101(80(132)75(127)67(48-119)158-115)170-110-89(141)84(136)98(103(172-110)105(147)148)167-107-86(138)78(130)73(125)65(46-117)155-107)95(71(52-123)160-112)164-108-87(139)81(133)93(69(50-121)159-108)162-111-91(143)96(76(128)68(49-120)156-111)165-114-100(79(131)74(126)66(47-118)157-114)169-109-88(140)83(135)97(102(171-109)104(145)146)166-106-85(137)77(129)72(124)64(45-116)154-106/h23,25,27,29,31,33,35,37,39,41,43,64-103,106-144H,13-22,24,26,28,30,32,34,36,38,40,42,44-52H2,1-12H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)/b54-25+,55-27+,56-29+,57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+/t64-,65-,66-,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-,94-,95-,96+,97+,98+,99-,100+,101+,102+,103+,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:53]([CH3:2])=[CH:23][CH2:13][CH2:24]/[C:54]([CH3:3])=[CH:25]/[CH2:14][CH2:26]/[C:55]([CH3:4])=[CH:27]/[CH2:15][CH2:28]/[C:56]([CH3:5])=[CH:29]/[CH2:16][CH2:30]/[C:57]([CH3:6])=[CH:31]/[CH2:17][CH2:32]/[C:58]([CH3:7])=[CH:33]/[CH2:18][CH2:34]/[C:59]([CH3:8])=[CH:35]/[CH2:19][CH2:36]/[C:60]([CH3:9])=[CH:37]/[CH2:20][CH2:38]/[C:61]([CH3:10])=[CH:39]/[CH2:21][CH2:40]/[C:62]([CH3:11])=[CH:41]/[CH2:22][CH2:42]/[C:63]([CH3:12])=[CH:43]/[CH2:44][O:153][P:175]([OH:149])(=[O:150])[O:174][P:176]([OH:151])(=[O:152])[O:173][C@@H:113]1[C@H:90]([OH:142])[C@@H:82]([OH:134])[C@H:94]([O:163][C@H:112]2[C@H:92]([OH:144])[C@@H:99]([O:168][C@@H:115]3[C@@H:101]([O:170][C@H:110]4[C@H:89]([OH:141])[C@@H:84]([OH:136])[C@H:98]([O:167][C@H:107]5[C@@H:86]([OH:138])[C@@H:78]([OH:130])[C@H:73]([OH:125])[C@@H:65]([CH2:46][OH:117])[O:155]5)[C@@H:103]([C:105](=[O:147])[OH:148])[O:172]4)[C@@H:80]([OH:132])[C@H:75]([OH:127])[C@@H:67]([CH2:48][OH:119])[O:158]3)[C@H:95]([O:164][C@@H:108]3[C@H:87]([OH:139])[C@@H:81]([OH:133])[C@H:93]([O:162][C@H:111]4[C@H:91]([OH:143])[C@@H:96]([O:165][C@@H:114]5[C@@H:100]([O:169][C@H:109]6[C@H:88]([OH:140])[C@@H:83]([OH:135])[C@H:97]([O:166][C@H:106]7[C@@H:85]([OH:137])[C@@H:77]([OH:129])[C@H:72]([OH:124])[C@@H:64]([CH2:45][OH:116])[O:154]7)[C@@H:102]([C:104](=[O:145])[OH:146])[O:171]6)[C@@H:79]([OH:131])[C@H:74]([OH:126])[C@@H:66]([CH2:47][OH:118])[O:157]5)[C@H:76]([OH:128])[C@@H:68]([CH2:49][OH:120])[O:156]4)[C@@H:69]([CH2:50][OH:121])[O:159]3)[C@@H:71]([CH2:52][OH:123])[O:160]2)[C@@H:70]([CH2:51][OH:122])[O:161]1 |
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