| Properties | Image |
|---|
| MNX_ID | MNXM151682 |
 |
| reference | metacycM:CPD0-2274 |
| formula | C71H111N13O40 |
| global charge | -4 |
| mol weight | 1786.72 |
| InChIKey | ZVVBQGOOWXCLIK-MEMPIACWSA-J |
| InChI | InChI=1S/C71H115N13O40/c1-24(57(98)83-37(66(111)112)16-18-43(93)81-35(14-10-12-33(72)63(105)106)61(102)76-26(3)62(103)104)74-59(100)27(4)116-55-47(79-31(8)91)68(115)118-41(22-87)53(55)123-70-46(78-30(7)90)51(97)52(40(21-86)120-70)122-71-48(80-32(9)92)56(54(42(23-88)121-71)124-69-45(77-29(6)89)50(96)49(95)39(20-85)119-69)117-28(5)60(101)75-25(2)58(99)84-38(67(113)114)17-19-44(94)82-36(65(109)110)15-11-13-34(73)64(107)108/h24-28,33-42,45-56,68-71,85-88,95-97,115H,10-23,72-73H2,1-9H3,(H,74,100)(H,75,101)(H,76,102)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,98)(H,84,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/p-4/t24-,25-,26+,27+,28+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,68-,69-,70-,71?/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C71H115N13O40/c1-24(57(98)83-37(66(111)112)16-18-43(93)81-35(14-10-12-33(72)63(105)106)61(102)76-26(3)62(103)104)74-59(100)27(4)116-55-47(79-31(8)91)68(115)118-41(22-87)53(55)123-70-46(78-30(7)90)51(97)52(40(21-86)120-70)122-71-48(80-32(9)92)56(54(42(23-88)121-71)124-69-45(77-29(6)89)50(96)49(95)39(20-85)119-69)117-28(5)60(101)75-25(2)58(99)84-38(67(113)114)17-19-44(94)82-36(65(109)110)15-11-13-34(73)64(107)108/h24-28,33-42,45-56,68-71,85-88,95-97,115H,10-23,72-73H2,1-9H3,(H,74,100)(H,75,101)(H,76,102)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,98)(H,84,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/t24-,25-,26+,27+,28+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,68-,69-,70-,71?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:24]([C:57](=[N:83][C@H:37]([CH2:16][CH2:18][C:43](=[N:81][C@@H:35]([CH2:14][CH2:10][CH2:12][C@H:33]([C:63](=[O:105])[OH:106])[NH2:72])[C:61](=[N:76][C@H:26]([CH3:3])[C:62](=[O:103])[OH:104])[OH:102])[OH:93])[C:66](=[O:111])[OH:112])[OH:98])[N:74]=[C:59]([C@@H:27]([CH3:4])[O:116][C@@H:55]1[C@@H:47]([N:79]=[C:31]([CH3:8])[OH:91])[C@@H:68]([OH:115])[O:118][C@H:41]([CH2:22][OH:87])[C@H:53]1[O:123][C@H:70]1[C@H:46]([N:78]=[C:30]([CH3:7])[OH:90])[C@@H:51]([OH:97])[C@H:52]([O:122][CH:71]2[C@H:48]([N:80]=[C:32]([CH3:9])[OH:92])[C@@H:56]([O:117][C@H:28]([CH3:5])[C:60](=[N:75][C@@H:25]([CH3:2])[C:58](=[N:84][C@H:38]([CH2:17][CH2:19][C:44](=[N:82][C@@H:36]([CH2:15][CH2:11][CH2:13][C@H:34]([C:64](=[O:107])[OH:108])[NH2:73])[C:65](=[O:109])[OH:110])[OH:94])[C:67](=[O:113])[OH:114])[OH:99])[OH:101])[C@H:54]([O:124][C@H:69]3[C@H:45]([N:77]=[C:29]([CH3:6])[OH:89])[C@@H:50]([OH:96])[C@H:49]([OH:95])[C@@H:39]([CH2:20][OH:85])[O:119]3)[C@@H:42]([CH2:23][OH:88])[O:121]2)[C@@H:40]([CH2:21][OH:86])[O:120]1)[OH:100] |
|