Arugomycin (CHEBI:222889)

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CHEBI:222889 - Arugomycin

ChEBI ID	CHEBI:222889
ChEBI Name	Arugomycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C80H112N2O37
Net Charge	0
Average Mass	1693.753
Monoisotopic Mass	1692.69439
SMILES	COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@H](OC)[C@@H](O[C@H]4C[C@@H](O)[C@@H](O[C@H]5C[C@@H](OC)[C@@H](O[C@H]6C[C@@H](OC)[C@@H](OC(=O)/C=C/C(=O)O)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)[C@@H](C)O2)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@@](C)([N+](=O)[O-])[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@@H](C)O3)[C@H](C)O2)[C@H](N(C)C)[C@H]1O
InChI	InChI=1S/C80H112N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,83-85,89,91,93,95H,22-29H2,1-17H3,(H,86,87)/b19-18+/t30-,31+,32-,33+,34+,35+,36+,41+,42-,43-,44+,45-,46+,47+,50-,51-,52-,53-,54-,55+,56-,61-,62+,63+,67+,68-,69+,70-,71-,72-,74+,75-,77-,78+,79-,80-/m0/s1
InChIKey	MWGPOKWHXRTZII-IBBNRVHVSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (6651934)

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	Arugomycin (CHEBI:222889) is a anthracycline (CHEBI:48120)

IUPAC Name
(E)-4-[(2R,3S,4R,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3S,4S,6R)-6-[[(1S,10R,12S,13R,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5S,6R)-5-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobut-2-enoic acid

IUPAC Name

(E)-4-[(2R,3S,4R,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3S,4S,6R)-6-[[(1S,10R,12S,13R,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5S,6R)-5-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobut-2-enoic acid

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