| Properties | Image |
|---|
| MNX_ID | MNXM169173 |
 |
| reference | metacycM:CPD-18600 |
| formula | C139H267O21S |
| global charge | -1 |
| mol weight | 2306.711 |
| InChIKey | OSKJYKVRQXXCTO-XWOFWRPYSA-M |
| InChI | InChI=1S/C139H268O21S/c1-26-30-34-38-42-46-50-54-58-62-66-70-74-78-123(140)117(20)94-111(14)88-105(8)82-102(5)85-108(11)91-114(17)97-120(23)135(147)153-100-126-129(144)131(146)133(160-161(150,151)152)138(155-126)159-139-134(157-128(143)81-77-73-69-65-61-57-53-49-45-41-37-33-29-4)132(158-137(149)122(25)99-116(19)93-110(13)87-104(7)84-107(10)90-113(16)96-119(22)125(142)80-76-72-68-64-60-56-52-48-44-40-36-32-28-3)130(145)127(156-139)101-154-136(148)121(24)98-115(18)92-109(12)86-103(6)83-106(9)89-112(15)95-118(21)124(141)79-75-71-67-63-59-55-51-47-43-39-35-31-27-2/h102-127,129-134,138-142,144-146H,26-101H2,1-25H3,(H,150,151,152)/p-1/t102-,103-,104-,105+,106+,107+,108-,109-,110-,111+,112+,113+,114-,115-,116-,117+,118+,119+,120-,121-,122-,123+,124+,125+,126+,127+,129+,130+,131-,132-,133+,134+,138+,139+/m0/s1 |
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C139H268O21S/c1-26-30-34-38-42-46-50-54-58-62-66-70-74-78-123(140)117(20)94-111(14)88-105(8)82-102(5)85-108(11)91-114(17)97-120(23)135(147)153-100-126-129(144)131(146)133(160-161(150,151)152)138(155-126)159-139-134(157-128(143)81-77-73-69-65-61-57-53-49-45-41-37-33-29-4)132(158-137(149)122(25)99-116(19)93-110(13)87-104(7)84-107(10)90-113(16)96-119(22)125(142)80-76-72-68-64-60-56-52-48-44-40-36-32-28-3)130(145)127(156-139)101-154-136(148)121(24)98-115(18)92-109(12)86-103(6)83-106(9)89-112(15)95-118(21)124(141)79-75-71-67-63-59-55-51-47-43-39-35-31-27-2/h102-127,129-134,138-142,144-146H,26-101H2,1-25H3,(H,150,151,152)/t102-,103-,104-,105+,106+,107+,108-,109-,110-,111+,112+,113+,114-,115-,116-,117+,118+,119+,120-,121-,122-,123+,124+,125+,126+,127+,129+,130+,131-,132-,133+,134+,138+,139+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:26][CH2:30][CH2:34][CH2:38][CH2:42][CH2:46][CH2:50][CH2:54][CH2:58][CH2:62][CH2:66][CH2:70][CH2:74][CH2:78][C@H:123]([C@H:117]([CH3:20])[CH2:94][C@H:111]([CH3:14])[CH2:88][C@H:105]([CH3:8])[CH2:82][C@H:102]([CH3:5])[CH2:85][C@H:108]([CH3:11])[CH2:91][C@H:114]([CH3:17])[CH2:97][C@H:120]([CH3:23])[C:135](=[O:147])[O:153][CH2:100][C@@H:126]1[C@@H:129]([OH:144])[C@H:131]([OH:146])[C@@H:133]([O:160][S:161]([OH:150])(=[O:151])=[O:152])[C@@H:138]([O:159][C@@H:139]2[C@H:134]([O:157][C:128]([CH2:81][CH2:77][CH2:73][CH2:69][CH2:65][CH2:61][CH2:57][CH2:53][CH2:49][CH2:45][CH2:41][CH2:37][CH2:33][CH2:29][CH3:4])=[O:143])[C@@H:132]([O:158][C:137]([C@@H:122]([CH3:25])[CH2:99][C@@H:116]([CH3:19])[CH2:93][C@@H:110]([CH3:13])[CH2:87][C@@H:104]([CH3:7])[CH2:84][C@@H:107]([CH3:10])[CH2:90][C@@H:113]([CH3:16])[CH2:96][C@@H:119]([CH3:22])[C@@H:125]([CH2:80][CH2:76][CH2:72][CH2:68][CH2:64][CH2:60][CH2:56][CH2:52][CH2:48][CH2:44][CH2:40][CH2:36][CH2:32][CH2:28][CH3:3])[OH:142])=[O:149])[C@H:130]([OH:145])[C@@H:127]([CH2:101][O:154][C:136]([C@@H:121]([CH3:24])[CH2:98][C@@H:115]([CH3:18])[CH2:92][C@@H:109]([CH3:12])[CH2:86][C@@H:103]([CH3:6])[CH2:83][C@@H:106]([CH3:9])[CH2:89][C@@H:112]([CH3:15])[CH2:95][C@@H:118]([CH3:21])[C@@H:124]([CH2:79][CH2:75][CH2:71][CH2:67][CH2:63][CH2:59][CH2:55][CH2:51][CH2:47][CH2:43][CH2:39][CH2:35][CH2:31][CH2:27][CH3:2])[OH:141])=[O:148])[O:156]2)[O:155]1)[OH:140] |
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