Balticidin C (CHEBI:213084)

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CHEBI:213084 - Balticidin C

ChEBI ID	CHEBI:213084
ChEBI Name	Balticidin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C75H121N11O36
Net Charge	0
Average Mass	1752.834
Monoisotopic Mass	1751.79757
SMILES	C/C=C(\NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCCCCC)O[C@@H]1OC[C@@H](O)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(C)O)C(C)O)C(C)O)C(O)c1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N(C)C(C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C75H121N11O36/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(119-73-60(104)61(41(92)31-117-73)121-75-59(103)56(100)57(101)62(122-75)72(115)116)54(98)70(112)84-49(34(5)90)66(108)82-47(32(3)88)65(107)83-48(33(4)89)67(109)85-50(52(96)36-21-23-37(91)24-22-36)68(110)79-38(9-2)64(106)80-39(25-27-44(76)93)63(105)78-29-46(95)86(7)51(69(111)81-40(71(113)114)26-28-45(77)94)35(6)118-74-58(102)55(99)53(97)43(30-87)120-74/h9,21-24,32-35,39-43,47-62,73-75,87-92,96-104H,8,10-20,25-31H2,1-7H3,(H2,76,93)(H2,77,94)(H,78,105)(H,79,110)(H,80,106)(H,81,111)(H,82,108)(H,83,107)(H,84,112)(H,85,109)(H,113,114)(H,115,116)/b38-9-/t32?,33?,34?,35?,39-,40+,41+,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60-,61+,62+,73-,74-,75-/m0/s1
InChIKey	CXWFWZQJPYLHFZ-GGBPWVLZSA-N

Species of Metabolite	Component	Source	Comments
Anabaena cylindrica Bio33 (ncbitaxon:1271753)	-	PubMed (24937366)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Balticidin C (CHEBI:213084) is a peptide (CHEBI:16670)

IUPAC Name
(2R,3S,4R,5S,6S)-6-[(2S,3S,4R,5R)-2-[1-[[1-[[1-[[1-[[1-[[(Z)-1-[[(2S)-5-amino-1-[[2-[[1-[[(1R)-4-amino-1-carboxy-4-oxobutyl]amino]-1-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]-methylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-hydroxy-1-oxohexadecan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

IUPAC Name

(2R,3S,4R,5S,6S)-6-[(2S,3S,4R,5R)-2-[1-[[1-[[1-[[1-[[1-[[(Z)-1-[[(2S)-5-amino-1-[[2-[[1-[[(1R)-4-amino-1-carboxy-4-oxobutyl]amino]-1-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]-methylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-hydroxy-1-oxohexadecan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid