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CHEBI:213170 - Cacaoidin

ChEBI IDCHEBI:213170
ChEBI NameCacaoidin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC108H164N24O32S2
Net Charge0
Average Mass2374.770
Monoisotopic Mass2373.13849
SMILESC=C1NC(=O)[C@H](N(C)C)CSC[C@H](C(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)N[C@H](Cc2ccc(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)CN[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]2C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc3cnc4ccccc34)C(=O)NCC(=O)N/C=C/S[C@H]2C)[C@H](C)CC)C(C)C)[C@@H](C)CC)NC(=O)C2CCCN2C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C108H164N24O32S2/c1-23-48(6)78(103(157)119-55(13)90(144)115-58(16)94(148)130-80-62(20)166-38-36-109-76(135)43-112-95(149)70(40-64-41-111-68-30-27-26-29-66(64)68)123-98(152)71(44-133)125-92(146)56(14)120-105(80)159)128-87(141)51(9)110-42-75(134)50(8)113-88(142)54(12)118-102(156)77(47(4)5)127-93(147)57(15)114-89(143)52(10)116-97(151)69(39-63-32-34-65(35-33-63)163-108-85(140)86(82(137)61(19)162-108)164-107-84(139)83(138)81(136)60(18)161-107)124-104(158)79(49(7)24-2)129-96(150)67(25-3)122-99(153)72-45-165-46-74(131(21)22)101(155)117-53(11)91(145)121-59(17)106(160)132-37-28-31-73(132)100(154)126-72/h26-27,29-30,32-36,38,41,47-52,54-62,67,69-74,77-86,107-108,110-111,133,136-140H,11,23-25,28,31,37,39-40,42-46H2,1-10,12-22H3,(H,109,135)(H,112,149)(H,113,142)(H,114,143)(H,115,144)(H,116,151)(H,117,155)(H,118,156)(H,119,157)(H,120,159)(H,121,145)(H,122,153)(H,123,152)(H,124,158)(H,125,146)(H,126,154)(H,127,147)(H,128,141)(H,129,150)(H,130,148)/b38-36+/t48-,49+,50-,51-,52-,54+,55-,56-,57+,58+,59-,60+,61+,62+,67+,69-,70+,71-,72-,73?,74-,77+,78+,79+,80-,81-,82+,83+,84+,85-,86-,107-,108-/m1/s1
InChIKeyAIRSSZAIEIYYPQ-QBIWCITBSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (32407589)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cacaoidin (CHEBI:213170) is a polypeptide (CHEBI:15841)
IUPAC Name 
(3R,9S,13S)-N-[(2S)-1-[[(2S,3S)-1-[[(2R)-3-[4-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-4-[[(2R)-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2E,9S,12R,15R,18S,19S)-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-15,19-dimethyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadec-2-en-18-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-9-(dimethylamino)-3-methyl-6-methylidene-2,5,8,15-tetraoxo-11-thia-1,4,7,14-tetrazabicyclo[14.3.0]nonadecane-13-carboxamide