Mrv1572004161622402D          

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M  END
> <DATABASE_ID>
CHEM002584

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])\C(\C)=C(\[H])C(C)C(CC1=CC=CC=C1)OC)C1N=C(O)C(CCCNC(N)=N)N=C(O)C(C)C(N=C(O)C(CC2=CC=C(O)C=C2)N=C(O)C(C)N=C(O)C(=C)N(C)C(=O)CCC(N=C(O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16-,28-25-

> <INCHI_KEY>
OWHASZQTEFAUJC-KHZAZHPGSA-N

> <FORMULA>
C52H72N10O13

> <MOLECULAR_WEIGHT>
1045.205

> <EXACT_MASS>
1044.528032418

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
107.83479564986266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[(4-hydroxyphenyl)methyl]-18-[(1Z,3Z)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
3.6042758932628254

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.216706609699601

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.757349441020182

> <JCHEM_PKA_STRONGEST_BASIC>
11.935125047332859

> <JCHEM_POLAR_SURFACE_AREA>
381.81000000000006

> <JCHEM_REFRACTIVITY>
289.63100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[(4-hydroxyphenyl)methyl]-18-[(1Z,3Z)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3608

> <NAME>
Microcystin-YR

> <CAS>
101064-48-6

> <SYNONYMS>
3-tyrosyl-5-arginine-Cyanoginosin LA; Cyanoginosin LA 3-L-tyrosine-5-L-arginine; cyanoginosin LA 3-L-tyrosyl-5-L-arginine; Cyanoginosin YR; Cyanoginosin-YR; Microcystin YR; Microcystin-yr

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

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