Oscillacyclamide B (CHEBI:213261)

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CHEBI:213261 - Oscillacyclamide B

ChEBI ID	CHEBI:213261
ChEBI Name	Oscillacyclamide B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C113H147N29O34S3
Net Charge	0
Average Mass	2551.789
Monoisotopic Mass	2549.98274
SMILES	CC(C)CC1NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C(CO)NC(=O)C(Cc2cnc3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2csc(n2)[C@H](CO)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChI	InChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64?,65?,66?,67?,68?,69?,70?,71?,72+,73+,74?,75?,76?,77?,78+,82+,91?,92+/m1/s1
InChIKey	RZFSXQCTAPBBLA-WYZUJWRBSA-N

Species of Metabolite	Component	Source	Comments
Kamptonemaspecies PCC 6506 (ncbitaxon:272129)	-	PubMed (28905052)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Oscillacyclamide B (CHEBI:213261) is a peptide (CHEBI:16670)

IUPAC Name
2-[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-4,11,14,17,20,23,30,39,42,45,48,51,54,57,60,63,66,69,72,75,78-henicosahydroxy-49-[(1R)-1-hydroxyethyl]-2,43-bis(2-hydroxy-2-iminoethyl)-18-(3-hydroxy-3-iminopropyl)-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-36-oxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),3,5,8(84),10,13,16,19,22,24,27(83),29,38,41,44,47,50,53,56,59,62,65,68,71,74,77,79-heptacosaen-61-yl]acetic acid

IUPAC Name

2-[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-4,11,14,17,20,23,30,39,42,45,48,51,54,57,60,63,66,69,72,75,78-henicosahydroxy-49-[(1R)-1-hydroxyethyl]-2,43-bis(2-hydroxy-2-iminoethyl)-18-(3-hydroxy-3-iminopropyl)-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-36-oxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),3,5,8(84),10,13,16,19,22,24,27(83),29,38,41,44,47,50,53,56,59,62,65,68,71,74,77,79-heptacosaen-61-yl]acetic acid