Aculeximycin (CHEBI:207603)

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CHEBI:207603 - Aculeximycin

ChEBI ID	CHEBI:207603
ChEBI Name	Aculeximycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C81H144N2O33
Net Charge	0
Average Mass	1674.024
Monoisotopic Mass	1672.96514
SMILES	CCCC(O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)C(C)C(O)C(/C=C/C(O)C(C)C1C/C=C(\C)C(O)C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(O)C(C)C(O)CC2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)C/C=C(\CC)C(=O)O1)O2)CC
InChI	InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20+,46-21+/t35?,37?,38?,39?,40?,41-,42-,43-,44+,45?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59-,60+,61+,62?,63?,64-,65-,66-,67-,68+,69+,70-,71+,72+,73-,74-,75?,77+,78-,79+,80+,81?/m1/s1
InChIKey	VJKZKLDZOAFAEE-QIESNYARSA-N

Species of Metabolite	Component	Source	Comments
Kutzneria albida (ncbitaxon:43357)	-	PubMed (7592030)

ChEBI Ontology

Outgoing Relation(s)
	Aculeximycin (CHEBI:207603) is a diterpene glycoside (CHEBI:71939)

IUPAC Name
(11E,17E)-15-[(E)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one

IUPAC Name

(11E,17E)-15-[(E)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one

Manual Xrefs	Databases
8255819	ChemSpider