| Properties | Image |
|---|
| MNX_ID | MNXM107530 |
 |
| reference | chebi:68122 |
| formula | C72H105N13O20 |
| global charge | 0 |
| mol weight | 1472.703 |
| InChIKey | KAWIJJOWYRPPRV-UZBQVGINSA-N |
| InChI | InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+/t41-,45?,48-,49-,50-,51+,52+,53+,54+,55+,56?,57?,60+,61?/m1/s1 |
| SMILES | C/C=C1\NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)[C@@H](CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](CC(C)C)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)/C(=C\C)NC(=O)[C@H](CO)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+/t41-,45?,48-,49-,50-,51+,52+,53+,54+,55+,56?,57?,60+,61?/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[CH:10]=[C:46]1[C:63](/[OH:95])=[N:81]\[C@@H:52]([CH2:38][OH:86])/[C:66]([OH:98])=[N:76]\[C:47](=[CH:11]\[CH3:2])\[C:64]([OH:96])=[N:82]/[C@@H:60]([C@@H:41]([CH3:7])[OH:87])[C:69]([OH:101])=[N:78][C@H:49]([CH2:27][CH2:26][C:43]2=[CH:20][CH:14]=[CH:12][CH:15]=[CH:21]2)[C:71](=[O:103])[N:85]2[CH2:31][CH2:19][CH2:25][C@H:54]2[C:68]([OH:100])=[N:79][C@H:50]([CH2:35][CH:45]([CH2:36][CH:57]([CH:56]([CH2:33][CH:40]([CH3:5])[CH3:6])[OH:89])[OH:90])[O:105][C:72]([C@H:55]([CH2:32][CH:39]([CH3:3])[CH3:4])[N:83]([CH3:9])[C:42]([CH3:8])=[O:88])=[O:104])[CH:61]([OH:93])[C:70]([OH:102])=[N:77][C@H:48]([CH2:28][CH2:29][C:58](=[NH:73])[OH:91])[C:62]([OH:94])=[N:74][CH2:37][C:59](=[O:92])[N:84]2[CH2:30][CH2:18][CH2:24][C@H:53]2[C:67]([OH:99])=[N:80][C@@H:51]([CH2:34][C:44]2=[CH:22][CH:16]=[CH:13][CH:17]=[CH:23]2)\[C:65]([OH:97])=[N:75]/1 |
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