| Properties | Image |
|---|
| MNX_ID | MNXM24620 |
 |
| reference | glycosphingo:QIAXTOOFOLRFDP_OHOJWOTRSA_M |
| formula | C101H176N5O52 |
| global charge | -1 |
| mol weight | 2292.502 |
| InChIKey | QIAXTOOFOLRFDP-OHOJWOTRSA-M |
| InChI | InChI=1S/C101H177N5O52/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-63(122)105-51(52(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-141-95-80(135)78(133)87(61(44-114)149-95)154-97-81(136)89(71(126)56(39-109)144-97)155-93-67(103-49(4)117)75(130)85(59(42-112)147-93)152-98-82(137)90(73(128)62(150-98)47-142-92-66(102-48(3)116)74(129)84(58(41-111)146-92)151-96-79(134)77(132)70(125)55(38-108)143-96)156-94-68(104-50(5)118)76(131)86(60(43-113)148-94)153-99-83(138)91(72(127)57(40-110)145-99)158-101(100(139)140)36-53(120)65(106-64(123)45-115)88(157-101)69(124)54(121)37-107/h32,34,51-62,65-99,107-115,119-121,124-138H,6-31,33,35-47H2,1-5H3,(H,102,116)(H,103,117)(H,104,118)(H,105,122)(H,106,123)(H,139,140)/p-1/b34-32+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92+,93-,94-,95+,96-,97-,98-,99-,101-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C101H177N5O52/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-63(122)105-51(52(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-141-95-80(135)78(133)87(61(44-114)149-95)154-97-81(136)89(71(126)56(39-109)144-97)155-93-67(103-49(4)117)75(130)85(59(42-112)147-93)152-98-82(137)90(73(128)62(150-98)47-142-92-66(102-48(3)116)74(129)84(58(41-111)146-92)151-96-79(134)77(132)70(125)55(38-108)143-96)156-94-68(104-50(5)118)76(131)86(60(43-113)148-94)153-99-83(138)91(72(127)57(40-110)145-99)158-101(100(139)140)36-53(120)65(106-64(123)45-115)88(157-101)69(124)54(121)37-107/h32,34,51-62,65-99,107-115,119-121,124-138H,6-31,33,35-47H2,1-5H3,(H,102,116)(H,103,117)(H,104,118)(H,105,122)(H,106,123)(H,139,140)/b34-32+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92+,93-,94-,95+,96-,97-,98-,99-,101-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:63](=[N:105][C@@H:51]([CH2:46][O:141][C@H:95]1[C@H:80]([OH:135])[C@@H:78]([OH:133])[C@H:87]([O:154][C@H:97]2[C@H:81]([OH:136])[C@@H:89]([O:155][C@H:93]3[C@H:67]([N:103]=[C:49]([CH3:4])[OH:117])[C@@H:75]([OH:130])[C@H:85]([O:152][C@H:98]4[C@H:82]([OH:137])[C@@H:90]([O:156][C@H:94]5[C@H:68]([N:104]=[C:50]([CH3:5])[OH:118])[C@@H:76]([OH:131])[C@H:86]([O:153][C@H:99]6[C@H:83]([OH:138])[C@@H:91]([O:158][C@:101]7([C:100](=[O:139])[OH:140])[CH2:36][C@H:53]([OH:120])[C@@H:65]([N:106]=[C:64]([CH2:45][OH:115])[OH:123])[C@H:88]([C@@H:69]([C@@H:54]([CH2:37][OH:107])[OH:121])[OH:124])[O:157]7)[C@@H:72]([OH:127])[C@@H:57]([CH2:40][OH:110])[O:145]6)[C@@H:60]([CH2:43][OH:113])[O:148]5)[C@@H:73]([OH:128])[C@@H:62]([CH2:47][O:142][C@H:92]5[C@H:66]([N:102]=[C:48]([CH3:3])[OH:116])[C@@H:74]([OH:129])[C@H:84]([O:151][C@H:96]6[C@H:79]([OH:134])[C@@H:77]([OH:132])[C@@H:70]([OH:125])[C@@H:55]([CH2:38][OH:108])[O:143]6)[C@@H:58]([CH2:41][OH:111])[O:146]5)[O:150]4)[C@@H:59]([CH2:42][OH:112])[O:147]3)[C@@H:71]([OH:126])[C@@H:56]([CH2:39][OH:109])[O:144]2)[C@@H:61]([CH2:44][OH:114])[O:149]1)[C@@H:52](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:119])[OH:122] |
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