| Properties | Image |
|---|
| MNX_ID | MNXM10537 |
 |
| reference | metacycM:CPD-12259 |
| formula | C153H250N28O53P2 |
| global charge | -2 |
| mol weight | 3391.774 |
| InChIKey | YDLQGHNIONNLSM-GXEJEKFUSA-L |
| InChI | InChI=1S/C153H252N28O53P2/c1-83(2)39-29-40-84(3)41-30-42-85(4)43-31-44-86(5)45-32-46-87(6)47-33-48-88(7)49-34-50-89(8)51-35-52-90(9)53-36-54-91(10)55-37-56-92(11)57-38-58-93(12)65-68-223-235(219,220)234-236(221,222)233-153-129(177-105(24)189)137(225-101(20)145(212)169-97(16)143(210)181-107(139(157)206)62-64-115(191)179-109(147(214)171-95(14)141(208)173-99(18)149(217)218)60-26-28-67-159-119(195)72-163-123(199)76-167-125(201)78-165-121(197)74-161-117(193)70-155)135(113(82-185)229-153)232-151-127(175-103(22)187)132(204)133(111(80-183)227-151)230-152-128(176-104(23)188)136(134(112(81-184)228-152)231-150-126(174-102(21)186)131(203)130(202)110(79-182)226-150)224-100(19)144(211)168-96(15)142(209)180-106(138(156)205)61-63-114(190)178-108(146(213)170-94(13)140(207)172-98(17)148(215)216)59-25-27-66-158-118(194)71-162-122(198)75-166-124(200)77-164-120(196)73-160-116(192)69-154/h39,41,43,45,47,49,51,53,55,57,65,94-101,106-113,126-137,150-153,182-185,202-204H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-82,154-155H2,1-24H3,(H2,156,205)(H2,157,206)(H,158,194)(H,159,195)(H,160,192)(H,161,193)(H,162,198)(H,163,199)(H,164,196)(H,165,197)(H,166,200)(H,167,201)(H,168,211)(H,169,212)(H,170,213)(H,171,214)(H,172,207)(H,173,208)(H,174,186)(H,175,187)(H,176,188)(H,177,189)(H,178,190)(H,179,191)(H,180,209)(H,181,210)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/p-2/b84-41+,85-43+,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-65-/t94-,95-,96+,97+,98-,99-,100-,101-,106-,107-,108+,109+,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,150+,151+,152+,153-/m1/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)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)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)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)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/C153H252N28O53P2/c1-83(2)39-29-40-84(3)41-30-42-85(4)43-31-44-86(5)45-32-46-87(6)47-33-48-88(7)49-34-50-89(8)51-35-52-90(9)53-36-54-91(10)55-37-56-92(11)57-38-58-93(12)65-68-223-235(219,220)234-236(221,222)233-153-129(177-105(24)189)137(225-101(20)145(212)169-97(16)143(210)181-107(139(157)206)62-64-115(191)179-109(147(214)171-95(14)141(208)173-99(18)149(217)218)60-26-28-67-159-119(195)72-163-123(199)76-167-125(201)78-165-121(197)74-161-117(193)70-155)135(113(82-185)229-153)232-151-127(175-103(22)187)132(204)133(111(80-183)227-151)230-152-128(176-104(23)188)136(134(112(81-184)228-152)231-150-126(174-102(21)186)131(203)130(202)110(79-182)226-150)224-100(19)144(211)168-96(15)142(209)180-106(138(156)205)61-63-114(190)178-108(146(213)170-94(13)140(207)172-98(17)148(215)216)59-25-27-66-158-118(194)71-162-122(198)75-166-124(200)77-164-120(196)73-160-116(192)69-154/h39,41,43,45,47,49,51,53,55,57,65,94-101,106-113,126-137,150-153,182-185,202-204H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-82,154-155H2,1-24H3,(H2,156,205)(H2,157,206)(H,158,194)(H,159,195)(H,160,192)(H,161,193)(H,162,198)(H,163,199)(H,164,196)(H,165,197)(H,166,200)(H,167,201)(H,168,211)(H,169,212)(H,170,213)(H,171,214)(H,172,207)(H,173,208)(H,174,186)(H,175,187)(H,176,188)(H,177,189)(H,178,190)(H,179,191)(H,180,209)(H,181,210)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/b84-41+,85-43+,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-65-/t94-,95-,96+,97+,98-,99-,100-,101-,106-,107-,108+,109+,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,150+,151+,152+,153-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:83]([CH3:2])=[CH:39][CH2:29][CH2:40]/[C:84]([CH3:3])=[CH:41]/[CH2:30][CH2:42]/[C:85]([CH3:4])=[CH:43]/[CH2:31][CH2:44]/[C:86]([CH3:5])=[CH:45]\[CH2:32][CH2:46]/[C:87]([CH3:6])=[CH:47]\[CH2:33][CH2:48]/[C:88]([CH3:7])=[CH:49]\[CH2:34][CH2:50]/[C:89]([CH3:8])=[CH:51]\[CH2:35][CH2:52]/[C:90]([CH3:9])=[CH:53]\[CH2:36][CH2:54]/[C:91]([CH3:10])=[CH:55]\[CH2:37][CH2:56]/[C:92]([CH3:11])=[CH:57]\[CH2:38][CH2:58]/[C:93]([CH3:12])=[CH:65]\[CH2:68][O:223][P:235]([OH:219])(=[O:220])[O:234][P:236]([OH:221])(=[O:222])[O:233][C@@H:153]1[C@H:129]([N:177]=[C:105]([CH3:24])[OH:189])[C@@H:137]([O:225][C@H:101]([CH3:20])[C:145](=[N:169][C@@H:97]([CH3:16])[C:143](=[N:181][C@H:107]([CH2:62][CH2:64][C:115](=[N:179][C@@H:109]([CH2:60][CH2:26][CH2:28][CH2:67][N:159]=[C:119]([CH2:72][N:163]=[C:123]([CH2:76][N:167]=[C:125]([CH2:78][N:165]=[C:121]([CH2:74][N:161]=[C:117]([CH2:70][NH2:155])[OH:193])[OH:197])[OH:201])[OH:199])[OH:195])[C:147](=[N:171][C@H:95]([CH3:14])[C:141](=[N:173][C@H:99]([CH3:18])[C:149](=[O:217])[OH:218])[OH:208])[OH:214])[OH:191])[C:139](=[NH:157])[OH:206])[OH:210])[OH:212])[C@H:135]([O:232][C@H:151]2[C@H:127]([N:175]=[C:103]([CH3:22])[OH:187])[C@@H:132]([OH:204])[C@H:133]([O:230][C@H:152]3[C@H:128]([N:176]=[C:104]([CH3:23])[OH:188])[C@@H:136]([O:224][C@H:100]([CH3:19])[C:144](=[N:168][C@@H:96]([CH3:15])[C:142](=[N:180][C@H:106]([CH2:61][CH2:63][C:114](=[N:178][C@@H:108]([CH2:59][CH2:25][CH2:27][CH2:66][N:158]=[C:118]([CH2:71][N:162]=[C:122]([CH2:75][N:166]=[C:124]([CH2:77][N:164]=[C:120]([CH2:73][N:160]=[C:116]([CH2:69][NH2:154])[OH:192])[OH:196])[OH:200])[OH:198])[OH:194])[C:146](=[N:170][C@H:94]([CH3:13])[C:140](=[N:172][C@H:98]([CH3:17])[C:148](=[O:215])[OH:216])[OH:207])[OH:213])[OH:190])[C:138](=[NH:156])[OH:205])[OH:209])[OH:211])[C@H:134]([O:231][C@H:150]4[C@H:126]([N:174]=[C:102]([CH3:21])[OH:186])[C@@H:131]([OH:203])[C@H:130]([OH:202])[C@@H:110]([CH2:79][OH:182])[O:226]4)[C@@H:112]([CH2:81][OH:184])[O:228]3)[C@@H:111]([CH2:80][OH:183])[O:227]2)[C@@H:113]([CH2:82][OH:185])[O:229]1 |
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