Chloro-orienticin D (CHEBI:226756)

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CHEBI:226756 - Chloro-orienticin D

ChEBI ID	CHEBI:226756
ChEBI Name	Chloro-orienticin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C74H90Cl2N10O26
Net Charge	0
Average Mass	1606.484
Monoisotopic Mass	1604.54048
SMILES	CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)NC(C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C
InChI	InChI=1S/C74H90Cl2N10O26/c1-27(2)15-40(86(7)8)66(98)84-55-57(92)31-10-13-43(37(75)17-31)107-45-19-33-20-46(61(45)112-72-62(59(94)58(93)47(26-87)109-72)111-50-25-74(6,79)64(96)29(4)106-50)108-44-14-11-32(18-38(44)76)60(110-49-24-73(5,78)63(95)28(3)105-49)56-70(102)83-54(71(103)104)36-21-34(88)22-42(90)51(36)35-16-30(9-12-41(35)89)52(67(99)85-56)82-68(100)53(33)81-65(97)39(23-48(77)91)80-69(55)101/h9-14,16-22,27-29,39-40,47,49-50,52-60,62-64,72,87-90,92-96H,15,23-26,78-79H2,1-8H3,(H2,77,91)(H,80,101)(H,81,97)(H,82,100)(H,83,102)(H,84,98)(H,85,99)(H,103,104)/t28?,29?,39-,40+,47?,49?,50?,52?,53+,54-,55+,56?,57+,58?,59?,60+,62?,63?,64?,72?,73?,74?/m0/s1
InChIKey	GXIYAZLYUMROIQ-IMJXUXAKSA-N

Species of Metabolite	Component	Source	Comments
Amycolatopsis (ncbitaxon:1813)	-	PubMed (3272137)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Chloro-orienticin D (CHEBI:226756) is a oligopeptide (CHEBI:25676)

IUPAC Name
(2R,18R,19R,22S,25R,40S)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

IUPAC Name

(2R,18R,19R,22S,25R,40S)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Manual Xrefs	Databases
78445323	ChemSpider