| Properties | Image |
|---|
| MNX_ID | MNXM88342 |
 |
| reference | metacycM:CPD0-2277 |
| formula | C68H106N12O37 |
| global charge | 0 |
| mol weight | 1683.643 |
| InChIKey | IYFHCENFVZTZLO-UHFFFAOYSA-N |
| InChI | InChI=1S/C68H106N12O37/c1-24-57(97)77-35(16-18-44(91)92)62(102)80-37(65(107)108)14-10-13-36(64(105)106)79-60(100)33(12-9-11-32(69)63(103)104)78-61(101)34(15-17-43(89)90)76-56(96)25(2)71-59(99)27(4)111-55-47(75-31(8)88)68(114-42(22-84)54(55)117-66-45(73-29(6)86)49(94)48(93)39(19-81)112-66)115-52-41(21-83)113-67(46(50(52)95)74-30(7)87)116-53-40(20-82)109-23-38(72-28(5)85)51(53)110-26(3)58(98)70-24/h23-27,32-37,39-42,45-55,66-68,81-84,93-95H,9-22,69H2,1-8H3,(H,70,98)(H,71,99)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,102)(H,89,90)(H,91,92)(H,103,104)(H,105,106)(H,107,108) |
| 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(=O)O)CCCC(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/C68H106N12O37/c1-24-57(97)77-35(16-18-44(91)92)62(102)80-37(65(107)108)14-10-13-36(64(105)106)79-60(100)33(12-9-11-32(69)63(103)104)78-61(101)34(15-17-43(89)90)76-56(96)25(2)71-59(99)27(4)111-55-47(75-31(8)88)68(114-42(22-84)54(55)117-66-45(73-29(6)86)49(94)48(93)39(19-81)112-66)115-52-41(21-83)113-67(46(50(52)95)74-30(7)87)116-53-40(20-82)109-23-38(72-28(5)85)51(53)110-26(3)58(98)70-24/h23-27,32-37,39-42,45-55,66-68,81-84,93-95H,9-22,69H2,1-8H3,(H,70,98)(H,71,99)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,102)(H,89,90)(H,91,92)(H,103,104)(H,105,106)(H,107,108)/t24?,25?,26?,27?,32?,33?,34?,35?,36?,37?,39?,40?,41?,42?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,66?,67?,68? |
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| SMILES (mnx) | [CH3:1][CH:24]1[C:57]([OH:97])=[N:77][CH:35]([CH2:16][CH2:18][C:44](=[O:91])[OH:92])[C:62]([OH:102])=[N:80][CH:37]([C:65](=[O:107])[OH:108])[CH2:14][CH2:10][CH2:13][CH:36]([C:64](=[O:105])[OH:106])[N:79]=[C:60]([OH:100])[CH:33]([CH2:12][CH2:9][CH2:11][CH:32]([C:63](=[O:103])[OH:104])[NH2:69])[N:78]=[C:61]([OH:101])[CH:34]([CH2:15][CH2:17][C:43](=[O:89])[OH:90])[N:76]=[C:56]([OH:96])[CH:25]([CH3:2])[N:71]=[C:59]([OH:99])[CH:27]([CH3:4])[O:111][CH:55]2[CH:47]([N:75]=[C:31]([CH3:8])[OH:88])[CH:68]([O:114][CH:42]([CH2:22][OH:84])[CH:54]2[O:117][CH:66]2[CH:45]([N:73]=[C:29]([CH3:6])[OH:86])[CH:49]([OH:94])[CH:48]([OH:93])[CH:39]([CH2:19][OH:81])[O:112]2)[O:115][CH:52]2[CH:41]([CH2:21][OH:83])[O:113][CH:67]([CH:46]([N:74]=[C:30]([CH3:7])[OH:87])[CH:50]2[OH:95])[O:116][CH:53]2[CH:40]([CH2:20][OH:82])[O:109][CH:23]=[C:38]([N:72]=[C:28]([CH3:5])[OH:85])[CH:51]2[O:110][CH:26]([CH3:3])[C:58]([OH:98])=[N:70]1 |
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