| Properties | Image |
|---|
| MNX_ID | MNXM737824 |
 |
| reference | metacycM:CPD0-2270 |
| formula | C74H111N14O39 |
| global charge | -5 |
| mol weight | 1820.761 |
| InChIKey | KGQATEQHQGANJW-UHFFFAOYSA-I |
| InChI | InChI=1S/C74H116N14O39/c1-26-60(104)85-40(18-20-48(99)100)68(112)87-38(66(110)79-29(4)69(113)114)15-12-16-41(71(117)118)88-62(106)28(3)78-65(109)37(14-11-13-36(75)70(115)116)86-67(111)39(17-19-47(97)98)84-61(105)27(2)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-26/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,104)(H,86,111)(H,87,112)(H,88,106)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-5 |
| SMILES | CC(=O)NC1=COC(CO)C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC(N)C(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])CCCC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC12)C4NC(C)=O)C(O)C3NC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C74H116N14O39/c1-26-60(104)85-40(18-20-48(99)100)68(112)87-38(66(110)79-29(4)69(113)114)15-12-16-41(71(117)118)88-62(106)28(3)78-65(109)37(14-11-13-36(75)70(115)116)86-67(111)39(17-19-47(97)98)84-61(105)27(2)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-26/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,104)(H,86,111)(H,87,112)(H,88,106)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/t26?,27?,28?,29?,30?,31?,36?,37?,38?,39?,40?,41?,43?,44?,45?,46?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,72?,73?,74? |
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| SMILES (mnx) | [CH3:1][CH:26]1[C:60]([OH:104])=[N:85][CH:40]([CH2:18][CH2:20][C:48](=[O:99])[OH:100])[C:68]([OH:112])=[N:87][CH:38]([C:66](=[N:79][CH:29]([CH3:4])[C:69](=[O:113])[OH:114])[OH:110])[CH2:15][CH2:12][CH2:16][CH:41]([C:71](=[O:117])[OH:118])[N:88]=[C:62]([OH:106])[CH:28]([CH3:3])[N:78]=[C:65]([OH:109])[CH:37]([CH2:14][CH2:11][CH2:13][CH:36]([C:70](=[O:115])[OH:116])[NH2:75])[N:86]=[C:67]([OH:111])[CH:39]([CH2:17][CH2:19][C:47](=[O:97])[OH:98])[N:84]=[C:61]([OH:105])[CH:27]([CH3:2])[N:77]=[C:64]([OH:108])[CH:31]([CH3:6])[O:121][CH:59]2[CH:51]([N:83]=[C:35]([CH3:10])[OH:96])[CH:74]([O:124][CH:46]([CH2:24][OH:92])[CH:58]2[O:127][CH:72]2[CH:49]([N:81]=[C:33]([CH3:8])[OH:94])[CH:53]([OH:102])[CH:52]([OH:101])[CH:43]([CH2:21][OH:89])[O:122]2)[O:125][CH:56]2[CH:45]([CH2:23][OH:91])[O:123][CH:73]([CH:50]([N:82]=[C:34]([CH3:9])[OH:95])[CH:54]2[OH:103])[O:126][CH:57]2[CH:44]([CH2:22][OH:90])[O:119][CH:25]=[C:42]([N:80]=[C:32]([CH3:7])[OH:93])[CH:55]2[O:120][CH:30]([CH3:5])[C:63]([OH:107])=[N:76]1 |
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