| Properties | Image |
|---|
| MNX_ID | MNXM741016 |
 |
| reference | biggM:murein4p3p |
| formula | C71H109N13O39 |
| global charge | -4 |
| mol weight | 1768.705 |
| InChIKey | AKLORNSFZCNZDU-UHFFFAOYSA-J |
| InChI | InChI=1S/C71H113N13O39/c1-25(58(100)81-37(16-18-45(93)94)63(105)83-36(14-10-12-34(72)66(109)110)62(104)76-27(3)65(107)108)74-60(102)28(4)116-53-40(77-30(6)89)24-115-42(21-86)55(53)122-70-48(79-32(8)91)52(99)54(43(22-87)119-70)121-71-49(80-33(9)92)57(56(44(23-88)120-71)123-69-47(78-31(7)90)51(98)50(97)41(20-85)118-69)117-29(5)61(103)75-26(2)59(101)82-38(17-19-46(95)96)64(106)84-39(68(113)114)15-11-13-35(73)67(111)112/h24-29,34-39,41-44,47-57,69-71,85-88,97-99H,10-23,72-73H2,1-9H3,(H,74,102)(H,75,103)(H,76,104)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,100)(H,82,101)(H,83,105)(H,84,106)(H,93,94)(H,95,96)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/p-4 |
| SMILES | CC(=O)NC1=COC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])C3NC(C)=O)C(O)C2NC(C)=O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C71H113N13O39/c1-25(58(100)81-37(16-18-45(93)94)63(105)83-36(14-10-12-34(72)66(109)110)62(104)76-27(3)65(107)108)74-60(102)28(4)116-53-40(77-30(6)89)24-115-42(21-86)55(53)122-70-48(79-32(8)91)52(99)54(43(22-87)119-70)121-71-49(80-33(9)92)57(56(44(23-88)120-71)123-69-47(78-31(7)90)51(98)50(97)41(20-85)118-69)117-29(5)61(103)75-26(2)59(101)82-38(17-19-46(95)96)64(106)84-39(68(113)114)15-11-13-35(73)67(111)112/h24-29,34-39,41-44,47-57,69-71,85-88,97-99H,10-23,72-73H2,1-9H3,(H,74,102)(H,75,103)(H,76,104)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,100)(H,82,101)(H,83,105)(H,84,106)(H,93,94)(H,95,96)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/t25?,26?,27?,28?,29?,34?,35?,36?,37?,38?,39?,41?,42?,43?,44?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,69?,70?,71? |
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| SMILES (mnx) | [CH3:1][CH:25]([C:58](=[N:81][CH:37]([CH2:16][CH2:18][C:45](=[O:93])[OH:94])[C:63](=[N:83][CH:36]([CH2:14][CH2:10][CH2:12][CH:34]([C:66](=[O:109])[OH:110])[NH2:72])[C:62](=[N:76][CH:27]([CH3:3])[C:65](=[O:107])[OH:108])[OH:104])[OH:105])[OH:100])[N:74]=[C:60]([CH:28]([CH3:4])[O:116][CH:53]1[C:40]([N:77]=[C:30]([CH3:6])[OH:89])=[CH:24][O:115][CH:42]([CH2:21][OH:86])[CH:55]1[O:122][CH:70]1[CH:48]([N:79]=[C:32]([CH3:8])[OH:91])[CH:52]([OH:99])[CH:54]([O:121][CH:71]2[CH:49]([N:80]=[C:33]([CH3:9])[OH:92])[CH:57]([O:117][CH:29]([CH3:5])[C:61](=[N:75][CH:26]([CH3:2])[C:59](=[N:82][CH:38]([CH2:17][CH2:19][C:46](=[O:95])[OH:96])[C:64](=[N:84][CH:39]([CH2:15][CH2:11][CH2:13][CH:35]([C:67](=[O:111])[OH:112])[NH2:73])[C:68](=[O:113])[OH:114])[OH:106])[OH:101])[OH:103])[CH:56]([O:123][CH:69]3[CH:47]([N:78]=[C:31]([CH3:7])[OH:90])[CH:51]([OH:98])[CH:50]([OH:97])[CH:41]([CH2:20][OH:85])[O:118]3)[CH:44]([CH2:23][OH:88])[O:120]2)[CH:43]([CH2:22][OH:87])[O:119]1)[OH:102] |
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