Ostreocin D (CHEBI:199775)

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CHEBI:199775 - Ostreocin D

ChEBI ID	CHEBI:199775
ChEBI Name	Ostreocin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C127H219N3O53
Net Charge	0
Average Mass	2636.117
Monoisotopic Mass	2634.45338
SMILES	C=C(/C=C\C[C@@H](O)[C@@H](O)C(O)C/C=C/C=C\[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)CC2O[C@H]([C@H](O)[C@H](O)CC[C@H](O)/C=C/[C@H](C)[C@@H](O)C[C@]3(O)O[C@H](C(O)[C@@H](O)CCCCCCCC45CC(C)CC(C)(O4)C(CCCCCCCC(O)C[C@H](O)[C@@H](O)[C@H](O)[C@H]4O[C@H](C[C@H](O)C(O)/C(C)=C/[C@H](O)CCC(O)C(=O)N/C=C/C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]4O)O5)CC(O)C3O)C[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H](O)[C@@H](O)C(O)[C@H](C)C[C@H]1O[C@H](/C=C\[C@@H](O)[C@H](O)CC2CC3CC(O2)C(CC[C@H]2O[C@H](CN)C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64?,65-,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+,100+,101-,102?,104?,105?,106-,107+,108?,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123?,125?,126?,127-/m0/s1
InChIKey	QJZSVGZHSZCZHY-VTCJPEJPSA-N

ChEBI Ontology

Outgoing Relation(s)
	Ostreocin D (CHEBI:199775) is a C-glycosyl compound (CHEBI:20857)

IUPAC Name
(E,5R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S)-12-[5-[(8S)-9-[(2S,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,9S,10R,12Z,17S,18R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-7-methyldec-6-enamide

IUPAC Name

(E,5R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S)-12-[5-[(8S)-9-[(2S,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,9S,10R,12Z,17S,18R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-7-methyldec-6-enamide

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