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Samholide C

PropertiesImage
MNX_IDMNXM1400700 Image of MNXM1400700
referencechebi:219076
formulaC90H152O28
global charge0
mol weight1682.178
InChIKeyKBYZXUKIPLHREO-APZYPVIGSA-N
InChIInChI=1S/C90H152O28/c1-51-25-31-69(115-89-85(99)87(107-17)79(105-15)49-109-89)43-63-21-19-23-65(113-63)47-75(103-13)58(8)74(94)40-62(92)42-78(60(10)84(98)54(4)30-34-68-46-72(102-12)38-56(6)112-68)118-82(96)36-28-52(2)26-32-70(116-90-86(100)88(108-18)80(106-16)50-110-90)44-64-22-20-24-66(114-64)48-76(104-14)57(7)73(93)39-61(91)41-77(117-81(95)35-27-51)59(9)83(97)53(3)29-33-67-45-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-80,83-94,97-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28-,51-25-,52-26-/t53-,54-,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-,83-,84-,85-,86-,87+,88+,89+,90+/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]5O)C/C=C(C)\C=C/C(=O)O2)O4)O3)O[C@@H](C)C1
MNX internals
InChI (mnx)InChI=1/C90H152O28/c1-51-25-31-69(115-89-85(99)87(107-17)79(105-15)49-109-89)43-63-21-19-23-65(113-63)47-75(103-13)58(8)74(94)40-62(92)42-78(60(10)84(98)54(4)30-34-68-46-72(102-12)38-56(6)112-68)118-82(96)36-28-52(2)26-32-70(116-90-86(100)88(108-18)80(106-16)50-110-90)44-64-22-20-24-66(114-64)48-76(104-14)57(7)73(93)39-61(91)41-77(117-81(95)35-27-51)59(9)83(97)53(3)29-33-67-45-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-80,83-94,97-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28-,51-25-,52-26-/t53-,54-,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-,83-,84-,85-,86-,87+,88+,89+,90+/m0/s1 Image of MNXM1400700
SMILES (mnx)[CH3:1][C:51]1=[CH:25]/[CH2:31][C@H:69]([O:115][C@@H:89]2[C@@H:85]([OH:99])[C@H:87]([O:107][CH3:17])[C@@H:79]([O:105][CH3:15])[CH2:49][O:109]2)[CH2:43][C@@H:63]2[CH:21]=[CH:19][CH2:23][C@@H:65]([CH2:47][C@H:75]([O:103][CH3:13])[C@@H:58]([CH3:8])[C@@H:74]([OH:94])[CH2:40][C@@H:62]([OH:92])[CH2:42][C@@H:78]([C@@H:60]([CH3:10])[C@H:84]([C@@H:54]([CH3:4])[CH2:30][CH2:34][C@H:68]3[CH2:46][C@H:72]([O:102][CH3:12])[CH2:38][C@H:56]([CH3:6])[O:112]3)[OH:98])[O:118][C:82](=[O:96])/[CH:36]=[CH:28]\[C:52]([CH3:2])=[CH:26]/[CH2:32][C@H:70]([O:116][C@@H:90]3[C@@H:86]([OH:100])[C@H:88]([O:108][CH3:18])[C@@H:80]([O:106][CH3:16])[CH2:50][O:110]3)[CH2:44][C@@H:64]3[CH:22]=[CH:20][CH2:24][C@@H:66]([CH2:48][C@H:76]([O:104][CH3:14])[C@@H:57]([CH3:7])[C@@H:73]([OH:93])[CH2:39][C@@H:61]([OH:91])[CH2:41][C@@H:77]([C@@H:59]([CH3:9])[C@H:83]([C@@H:53]([CH3:3])[CH2:29][CH2:33][C@H:67]4[CH2:45][C@H:71]([O:101][CH3:11])[CH2:37][C@H:55]([CH3:5])[O:111]4)[OH:97])[O:117][C:81](=[O:95])\[CH:35]=[CH:27]/1)[O:114]3)[O:113]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:219076
chebi:219076
KBYZXUKIPLHREO-APZYPVIGSA-N 		Samholide C
(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-3,25-bis[[(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-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

CHEBI:219083
chebi:219083
KBYZXUKIPLHREO-APZYPVIGSA-N 		Samholide D
(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-3,25-bis[[(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-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione