MICROCYSTIN LR

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Keyword(s): Natural Toxins ; Drinking Water Chemicals
Molecule Category Free-form
UNII 4G08121T5U
EPA CompTox DTXSID00880086

Structure

InChI Key ZYZCGGRZINLQBL-GWRQVWKTSA-N
Smiles COC(Cc1ccccc1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O
InChI
InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H74N10O12
Molecular Weight 994.55
AlogP 5.87
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 15.0
Polar Surface Area 361.58
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 101064-48-6
NORMAN SUSDAT
FDA SRS 4G08121T5U
PubChem 3595220
ChemSpider 19692240.0
CONTENTS