| Properties | Image |
|---|
| MNX_ID | MNXM1371355 |
 |
| reference | metacycM:CPD0-2268 |
| formula | C123H200N2O57P2 |
| global charge | -2 |
| mol weight | 2680.858 |
| InChIKey | JLHGQTKMJCQGJD-YBCKUOELSA-L |
| InChI | InChI=1S/C123H202N2O57P2/c1-59(2)29-19-30-60(3)31-20-32-61(4)33-21-34-62(5)35-22-36-63(6)37-23-38-64(7)39-24-40-65(8)41-25-42-66(9)43-26-44-67(10)45-27-46-68(11)47-28-48-69(12)49-50-163-183(155,156)182-184(157,158)181-115-85(125-73(16)131)108(93(143)83(171-115)58-160-117-100(150)95(145)89(139)79(54-129)169-117)177-123-113(167-75(18)133)110(87(137)71(14)165-123)179-120-102(152)97(147)91(141)81(173-120)56-162-121-111(104(154)106(175-121)77(135)52-127)180-114-84(124-72(15)130)107(92(142)82(170-114)57-159-116-99(149)94(144)88(138)78(53-128)168-116)176-122-112(166-74(17)132)109(86(136)70(13)164-122)178-119-101(151)96(146)90(140)80(172-119)55-161-118-103(153)98(148)105(174-118)76(134)51-126/h29,31,33,35,37,39,41,43,45,47,49,70-71,76-123,126-129,134-154H,19-28,30,32,34,36,38,40,42,44,46,48,50-58H2,1-18H3,(H,124,130)(H,125,131)(H,155,156)(H,157,158)/p-2/b60-31+,61-33+,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49+/t70-,71-,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+,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118+,119+,120+,121+,122-,123-/m0/s1 |
| SMILES | CC(=O)N[C@H]1[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)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@H]5O[C@H](CO[C@@H]6O[C@@H]([C@H](O)CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4OC(C)=O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C123H202N2O57P2/c1-59(2)29-19-30-60(3)31-20-32-61(4)33-21-34-62(5)35-22-36-63(6)37-23-38-64(7)39-24-40-65(8)41-25-42-66(9)43-26-44-67(10)45-27-46-68(11)47-28-48-69(12)49-50-163-183(155,156)182-184(157,158)181-115-85(125-73(16)131)108(93(143)83(171-115)58-160-117-100(150)95(145)89(139)79(54-129)169-117)177-123-113(167-75(18)133)110(87(137)71(14)165-123)179-120-102(152)97(147)91(141)81(173-120)56-162-121-111(104(154)106(175-121)77(135)52-127)180-114-84(124-72(15)130)107(92(142)82(170-114)57-159-116-99(149)94(144)88(138)78(53-128)168-116)176-122-112(166-74(17)132)109(86(136)70(13)164-122)178-119-101(151)96(146)90(140)80(172-119)55-161-118-103(153)98(148)105(174-118)76(134)51-126/h29,31,33,35,37,39,41,43,45,47,49,70-71,76-123,126-129,134-154H,19-28,30,32,34,36,38,40,42,44,46,48,50-58H2,1-18H3,(H,124,130)(H,125,131)(H,155,156)(H,157,158)/b60-31+,61-33+,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49+/t70-,71-,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+,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118+,119+,120+,121+,122-,123-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:59]([CH3:2])=[CH:29][CH2:19][CH2:30]/[C:60]([CH3:3])=[CH:31]/[CH2:20][CH2:32]/[C:61]([CH3:4])=[CH:33]/[CH2:21][CH2:34]/[C:62]([CH3:5])=[CH:35]\[CH2:22][CH2:36]/[C:63]([CH3:6])=[CH:37]\[CH2:23][CH2:38]/[C:64]([CH3:7])=[CH:39]\[CH2:24][CH2:40]/[C:65]([CH3:8])=[CH:41]\[CH2:25][CH2:42]/[C:66]([CH3:9])=[CH:43]\[CH2:26][CH2:44]/[C:67]([CH3:10])=[CH:45]\[CH2:27][CH2:46]/[C:68]([CH3:11])=[CH:47]\[CH2:28][CH2:48]/[C:69]([CH3:12])=[CH:49]/[CH2:50][O:163][P:183]([OH:155])(=[O:156])[O:182][P:184]([OH:157])(=[O:158])[O:181][C@@H:115]1[C@H:85]([N:125]=[C:73]([CH3:16])[OH:131])[C@@H:108]([O:177][C@H:123]2[C@H:113]([O:167][C:75]([CH3:18])=[O:133])[C@H:110]([O:179][C@@H:120]3[C@H:102]([OH:152])[C@@H:97]([OH:147])[C@H:91]([OH:141])[C@@H:81]([CH2:56][O:162][C@H:121]4[C@H:111]([O:180][C@@H:114]5[C@H:84]([N:124]=[C:72]([CH3:15])[OH:130])[C@@H:107]([O:176][C@H:122]6[C@H:112]([O:166][C:74]([CH3:17])=[O:132])[C@H:109]([O:178][C@@H:119]7[C@H:101]([OH:151])[C@@H:96]([OH:146])[C@H:90]([OH:140])[C@@H:80]([CH2:55][O:161][C@H:118]8[C@H:103]([OH:153])[C@@H:98]([OH:148])[C@H:105]([C@@H:76]([CH2:51][OH:126])[OH:134])[O:174]8)[O:172]7)[C@@H:86]([OH:136])[C@H:70]([CH3:13])[O:164]6)[C@H:92]([OH:142])[C@@H:82]([CH2:57][O:159][C@@H:116]6[C@H:99]([OH:149])[C@@H:94]([OH:144])[C@H:88]([OH:138])[C@@H:78]([CH2:53][OH:128])[O:168]6)[O:170]5)[C@@H:104]([OH:154])[C@H:106]([C@@H:77]([CH2:52][OH:127])[OH:135])[O:175]4)[O:173]3)[C@@H:87]([OH:137])[C@H:71]([CH3:14])[O:165]2)[C@H:93]([OH:143])[C@@H:83]([CH2:58][O:160][C@@H:117]2[C@H:100]([OH:150])[C@@H:95]([OH:145])[C@H:89]([OH:139])[C@@H:79]([CH2:54][OH:129])[O:169]2)[O:171]1 |
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