| Properties | Image |
|---|
| MNX_ID | MNXM1107838 |
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| reference | biggM:CE4724 |
| formula | C60H105N22O15S |
| global charge | 3 |
| mol weight | 1406.706 |
| InChIKey | ZBIHGPXAEDFPEJ-AOOBOKMPSA-R |
| InChI | InChI=1S/C60H101N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/q-1/p+4/t35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 |
| SMILES | CSCC[C@@H]([NH+]=C([O-])[C@@H]1CCCN1C(=O)C[NH+]=C([O-])[C@@H](CCCC[NH3+])[NH+]=C([O-])[C@H](CC1=C[NH+]=CN1)[NH+]=C([O-])[C@@H](C[O-])[NH+]=C([O-])[C@H](CC(C)C)[NH+]=C([O-])[C@@H](CCCNC(N)=[NH2+])[NH+]=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])[NH+]=C([O-])[C@H]([NH3+])CCC(=[NH2+])[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C60H101N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/q-1/t35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:33]([CH3:2])[CH2:27][C@@H:40]([C:51](=[N:79][C@H:42]([CH2:31][O-:83])[C:53](=[N:78][C@@H:41]([CH2:28][C:34]1=[CH:29][N:68]=[CH:32][NH:72]1)[C:52](=[N:73][C@H:36]([CH2:11][CH2:4][CH2:5][CH2:20][NH2:61])[C:49](=[N:71][CH2:30][C:47]([N:80]1[CH2:23][CH2:8][CH2:14][C@H:43]1[C:54](=[N:76][C@H:39]([CH2:19][CH2:26][S:98][CH3:3])[C:57]([N:82]1[CH2:25][CH2:10][CH2:16][C@@H:45]1[C:58](=[O:96])[OH:97])=[O:95])[OH:92])=[O:85])[OH:87])[OH:90])[OH:91])[OH:89])[N:77]=[C:50]([C@@H:37]([CH2:12][CH2:6][CH2:21][NH:69][C:59](=[NH:64])[NH2:65])[N:74]=[C:55]([C@@H:44]1[CH2:15][CH2:9][CH2:24][N:81]1[C:56]([C@H:38]([CH2:13][CH2:7][CH2:22][NH:70][C:60](=[NH:66])[NH2:67])[N:75]=[C:48]([C@@H:35]([CH2:17][CH2:18][C:46](=[NH:63])[OH:84])[NH2:62])[OH:86])=[O:94])[OH:93])[OH:88] |
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