Gallidermin (CHEBI:221261)

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CHEBI:221261 - Gallidermin

ChEBI ID	CHEBI:221261
ChEBI Name	Gallidermin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C98H141N25O23S4
Net Charge	0
Average Mass	2165.626
Monoisotopic Mass	2163.95150
SMILES	C/C=C(/NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]1CS[C@@H](C)[C@@H](NC(=O)[C@H]2CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)NCC(=O)N[C@@H]1CSC[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](CS/C=C/NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChI	InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/b37-35+,60-10+/t52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,78-,79+/m0/s1
InChIKey	AHMZTHYNOXWCBS-PCUVAHMGSA-N

Species of Metabolite	Component	Source	Comments
Staphylococcus (ncbitaxon:1279)	-	PubMed (3181159)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Gallidermin (CHEBI:221261) is a polypeptide (CHEBI:15841)

IUPAC Name
(3S,4S,7S,13S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(E)-1-[[2-[[(1S,4S,7S,10S,14S,17E,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[(3S,6S,9S,12S,15S)-12-(4-aminobutyl)-15-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide

IUPAC Name

(3S,4S,7S,13S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(E)-1-[[2-[[(1S,4S,7S,10S,14S,17E,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[(3S,6S,9S,12S,15S)-12-(4-aminobutyl)-15-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide

Manual Xrefs	Databases
30808931	ChemSpider