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Samholide E

PropertiesImage
MNX_IDMNXM1400712 Image of MNXM1400712
referencechebi:219089
formulaC93H156O31
global charge0
mol weight1770.24
InChIKeyPJILNYZHCHGJIN-WFBGUFOXSA-N
InChIInChI=1S/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3/b35-27-,36-28-,52-25-,53-26-/t54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-,86-,87-,88+,89+,90-,92+,93+/m0/s1
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@@H]2C[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](C[C@@H](O[C@H]4OC[C@H](OC)[C@@H](OC)[C@@H]4O)C/C=C(C)\C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]4CC=C[C@@H](C[C@@H](O[C@H]5OC[C@H](OC)[C@@H](OC)[C@@H]5OC(=O)[C@H](O)CO)C/C=C(C)\C=C/C(=O)O2)O4)O3)O[C@@H](C)C1
MNX internals
InChI (mnx)InChI=1/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3/b35-27-,36-28-,52-25-,53-26-/t54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-,86-,87-,88+,89+,90-,92+,93+/m0/s1 Image of MNXM1400712
SMILES (mnx)[CH3:1][C:52]1=[CH:25]/[CH2:31][C@H:70]([O:120][C@@H:92]2[C@@H:87]([OH:104])[C@H:88]([O:112][CH3:17])[C@@H:81]([O:110][CH3:15])[CH2:50][O:114]2)[CH2:43][C@@H:64]2[CH:21]=[CH:19][CH2:23][C@@H:66]([CH2:47][C@H:77]([O:108][CH3:13])[C@@H:58]([CH3:7])[C@@H:74]([OH:97])[CH2:39][C@@H:62]([OH:95])[CH2:42][C@@H:80]([C@@H:61]([CH3:10])[C@H:86]([C@@H:55]([CH3:4])[CH2:30][CH2:34][C@H:69]3[CH2:46][C@H:73]([O:107][CH3:12])[CH2:38][C@H:57]([CH3:6])[O:117]3)[OH:103])[O:123][C:84](=[O:101])/[CH:36]=[CH:28]\[C:53]([CH3:2])=[CH:26]/[CH2:32][C@H:71]([O:121][C@@H:93]3[C@@H:90]([O:124][C:91]([C@@H:76]([CH2:49][OH:94])[OH:99])=[O:105])[C@H:89]([O:113][CH3:18])[C@@H:82]([O:111][CH3:16])[CH2:51][O:115]3)[CH2:44][C@@H:65]3[CH:22]=[CH:20][CH2:24][C@@H:67]([CH2:48][C@H:78]([O:109][CH3:14])[C@@H:59]([CH3:8])[C@@H:75]([OH:98])[CH2:40][C@@H:63]([OH:96])[CH2:41][C@@H:79]([C@@H:60]([CH3:9])[C@H:85]([C@@H:54]([CH3:3])[CH2:29][CH2:33][C@H:68]4[CH2:45][C@H:72]([O:106][CH3:11])[CH2:37][C@H:56]([CH3:5])[O:116]4)[OH:102])[O:122][C:83](=[O:100])\[CH:35]=[CH:27]/1)[O:119]3)[O:118]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:219089
chebi:219089
PJILNYZHCHGJIN-WFBGUFOXSA-N 		Samholide E
[(2R,3S,4R,5S)-4,5-dimethoxy-2-[[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] (2R)-2,3-dihydroxypropanoate

CHEBI:219095
chebi:219095
PJILNYZHCHGJIN-WFBGUFOXSA-N 		Samholide F
[(2R,3S,4R,5S)-4,5-dimethoxy-2-[[(1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] (2R)-2,3-dihydroxypropanoate

CHEBI:219101
chebi:219101
PJILNYZHCHGJIN-WFBGUFOXSA-N 		Samholide G
[(2R,3S,4R,5S)-4,5-dimethoxy-2-[[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29Z,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] (2R)-2,3-dihydroxypropanoate