| Properties | Image |
|---|
| MNX_ID | MNXM10538 |
 |
| reference | metacycM:CPD-12308 |
| formula | C135H222N20O45P2 |
| global charge | -2 |
| mol weight | 2907.304 |
| InChIKey | KTCCOELKQOPTAU-WXXHVMHOSA-L |
| InChI | InChI=1S/C135H224N20O45P2/c1-73(2)37-27-38-74(3)39-28-40-75(4)41-29-42-76(5)43-30-44-77(6)45-31-46-78(7)47-32-48-79(8)49-33-50-80(9)51-34-52-81(10)53-35-54-82(11)55-36-56-83(12)63-66-189-201(185,186)200-202(187,188)199-135-111(151-93(22)163)119(191-89(18)127(178)145-85(14)125(176)155-97(123(141)174)60-62-105(165)153-99(129(180)147-87(16)131(183)184)58-24-26-65-143-107(167)68-95(137)121(139)172)117(103(72-159)195-135)198-133-109(149-91(20)161)114(170)115(101(70-157)193-133)196-134-110(150-92(21)162)118(116(102(71-158)194-134)197-132-108(148-90(19)160)113(169)112(168)100(69-156)192-132)190-88(17)126(177)144-84(13)124(175)154-96(122(140)173)59-61-104(164)152-98(128(179)146-86(15)130(181)182)57-23-25-64-142-106(166)67-94(136)120(138)171/h37,39,41,43,45,47,49,51,53,55,63,84-89,94-103,108-119,132-135,156-159,168-170H,23-36,38,40,42,44,46,48,50,52,54,56-62,64-72,136-137H2,1-22H3,(H2,138,171)(H2,139,172)(H2,140,173)(H2,141,174)(H,142,166)(H,143,167)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,152,164)(H,153,165)(H,154,175)(H,155,176)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-2/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-63-/t84-,85-,86+,87+,88+,89+,94+,95+,96+,97+,98-,99-,100+,101+,102+,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,132-,133-,134-,135+/m0/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)[O-])C(N)=O)[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C135H224N20O45P2/c1-73(2)37-27-38-74(3)39-28-40-75(4)41-29-42-76(5)43-30-44-77(6)45-31-46-78(7)47-32-48-79(8)49-33-50-80(9)51-34-52-81(10)53-35-54-82(11)55-36-56-83(12)63-66-189-201(185,186)200-202(187,188)199-135-111(151-93(22)163)119(191-89(18)127(178)145-85(14)125(176)155-97(123(141)174)60-62-105(165)153-99(129(180)147-87(16)131(183)184)58-24-26-65-143-107(167)68-95(137)121(139)172)117(103(72-159)195-135)198-133-109(149-91(20)161)114(170)115(101(70-157)193-133)196-134-110(150-92(21)162)118(116(102(71-158)194-134)197-132-108(148-90(19)160)113(169)112(168)100(69-156)192-132)190-88(17)126(177)144-84(13)124(175)154-96(122(140)173)59-61-104(164)152-98(128(179)146-86(15)130(181)182)57-23-25-64-142-106(166)67-94(136)120(138)171/h37,39,41,43,45,47,49,51,53,55,63,84-89,94-103,108-119,132-135,156-159,168-170H,23-36,38,40,42,44,46,48,50,52,54,56-62,64-72,136-137H2,1-22H3,(H2,138,171)(H2,139,172)(H2,140,173)(H2,141,174)(H,142,166)(H,143,167)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,152,164)(H,153,165)(H,154,175)(H,155,176)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-63-/t84-,85-,86+,87+,88+,89+,94+,95+,96+,97+,98-,99-,100+,101+,102+,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,132-,133-,134-,135+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:73]([CH3:2])=[CH:37][CH2:27][CH2:38]/[C:74]([CH3:3])=[CH:39]/[CH2:28][CH2:40]/[C:75]([CH3:4])=[CH:41]/[CH2:29][CH2:42]/[C:76]([CH3:5])=[CH:43]\[CH2:30][CH2:44]/[C:77]([CH3:6])=[CH:45]\[CH2:31][CH2:46]/[C:78]([CH3:7])=[CH:47]\[CH2:32][CH2:48]/[C:79]([CH3:8])=[CH:49]\[CH2:33][CH2:50]/[C:80]([CH3:9])=[CH:51]\[CH2:34][CH2:52]/[C:81]([CH3:10])=[CH:53]\[CH2:35][CH2:54]/[C:82]([CH3:11])=[CH:55]\[CH2:36][CH2:56]/[C:83]([CH3:12])=[CH:63]\[CH2:66][O:189][P:201]([OH:185])(=[O:186])[O:200][P:202]([OH:187])(=[O:188])[O:199][C@@H:135]1[C@H:111]([N:151]=[C:93]([CH3:22])[OH:163])[C@@H:119]([O:191][C@H:89]([CH3:18])[C:127](=[N:145][C@@H:85]([CH3:14])[C:125](=[N:155][C@H:97]([CH2:60][CH2:62][C:105](=[N:153][C@@H:99]([CH2:58][CH2:24][CH2:26][CH2:65][N:143]=[C:107]([CH2:68][C@H:95]([C:121](=[NH:139])[OH:172])[NH2:137])[OH:167])[C:129](=[N:147][C@H:87]([CH3:16])[C:131](=[O:183])[OH:184])[OH:180])[OH:165])[C:123](=[NH:141])[OH:174])[OH:176])[OH:178])[C@H:117]([O:198][C@H:133]2[C@H:109]([N:149]=[C:91]([CH3:20])[OH:161])[C@@H:114]([OH:170])[C@H:115]([O:196][C@H:134]3[C@H:110]([N:150]=[C:92]([CH3:21])[OH:162])[C@@H:118]([O:190][C@H:88]([CH3:17])[C:126](=[N:144][C@@H:84]([CH3:13])[C:124](=[N:154][C@H:96]([CH2:59][CH2:61][C:104](=[N:152][C@@H:98]([CH2:57][CH2:23][CH2:25][CH2:64][N:142]=[C:106]([CH2:67][C@H:94]([C:120](=[NH:138])[OH:171])[NH2:136])[OH:166])[C:128](=[N:146][C@H:86]([CH3:15])[C:130](=[O:181])[OH:182])[OH:179])[OH:164])[C:122](=[NH:140])[OH:173])[OH:175])[OH:177])[C@H:116]([O:197][C@H:132]4[C@H:108]([N:148]=[C:90]([CH3:19])[OH:160])[C@@H:113]([OH:169])[C@H:112]([OH:168])[C@@H:100]([CH2:69][OH:156])[O:192]4)[C@@H:102]([CH2:71][OH:158])[O:194]3)[C@@H:101]([CH2:70][OH:157])[O:193]2)[C@@H:103]([CH2:72][OH:159])[O:195]1 |
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