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Trivanchrobactin

AlkaPlorer ID: AK050567

Synonym: None

IUPAC Name: (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic acid

Structure

SMILES: N=C(N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C(O)[C@@H](CCCNC(=N)N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)[C@@H](CCCNC(=N)N)N=C(O)C1=CC=CC(O)=C1O)C(=O)O

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InChI: InChI=1S/C48H65N15O19/c49-46(50)55-16-4-10-25(58-37(71)22-7-1-13-31(65)34(22)68)40(74)61-28(19-64)44(79)82-21-30(63-42(76)27(12-6-18-57-48(53)54)60-39(73)24-9-3-15-33(67)36(24)70)45(80)81-20-29(43(77)78)62-41(75)26(11-5-17-56-47(51)52)59-38(72)23-8-2-14-32(66)35(23)69/h1-3,7-9,13-15,25-30,64-70H,4-6,10-12,16-21H2,(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,77,78)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57)/t25-,26-,27-,28+,29+,30+/m1/s1

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InChIKey: XCOHICMVRLNUCU-OKXKEXSSSA-N

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Properties Information

Molecule Weight: 1156.1339999999998

TPSA？: 612.7500000000001

MolLogP？: -0.7313899999999902

Number of H-Donors: 23

Number of H-Acceptors: 21

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens PC-3 IC50 None None 10.1021/np900750g

Metabolism Information