calicheamicin gamma1(I) (CHEBI:3319)

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CHEBI:3319 - calicheamicin γ₁^I

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ChEBI ID	CHEBI:3319
ChEBI Name	calicheamicin γ₁^I
Stars
ASCII Name	calicheamicin gamma1(I)
Definition	A calcheamicin in which contains 3-O-methyl-α-L-rhamnosyl, 2,6-dideoxy-4-thio-β-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-α-L-idopyranose units and in which the aromatic ring contains an iodo substituent.
Secondary ChEBI ID	CHEBI:41431
Last Modified	3 August 2014
Downloads	Molfile

Formula	C55H74IN3O21S4
Net Charge	0
Average Mass	1368.369
Monoisotopic Mass	1367.27424
SMILES	[H][C@]1(O[C@@H]2O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@@H](NCC)CO2)C#C/C=C\C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1/C2=C\CSSSC
InChI	InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27-,28+,30-,31-,33-,34-,35-,36-,40+,42-,43-,44+,47+,48+,50+,52-,53-,55-/m0/s1
InChIKey	HXCHCVDVKSCDHU-LHTKNVSWSA-N

Roles Classification

Biological Roles:	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	calicheamicin γ₁^I (CHEBI:3319) has role antineoplastic agent (CHEBI:35610)
	calicheamicin γ₁^I (CHEBI:3319) has role metabolite (CHEBI:25212)
	calicheamicin γ₁^I (CHEBI:3319) is a calicheamicin (CHEBI:64068)
	calicheamicin γ₁^I (CHEBI:3319) is a enediyne antibiotic (CHEBI:53268)
	calicheamicin γ₁^I (CHEBI:3319) is a organoiodine compound (CHEBI:37142)

Synonyms	Source
Calicheamicin gamma(1)I	KEGG COMPOUND
Calichemicin gamma1	KEGG COMPOUND
calicheamicin γ₁	ChEBI
calicheamicin gamma(1,I)	ChemIDplus
calicheamicin gamma(1)I	ChemIDplus

Manual Xrefs	Databases
C11469	KEGG COMPOUND

Registry Numbers	Sources
Reaxys:9894883	Reaxys
CAS:108212-75-5	KEGG COMPOUND
CAS:108212-75-5	ChemIDplus

Citations