Microcystin-AR
AlkaPlorer ID: AK030788
Synonym: None
IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,8,12,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Structure
SMILES: C=C1C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChI: InChI=1S/C46H68N10O12/c1-24(22-25(2)35(68-9)23-31-14-11-10-12-15-31)17-18-32-26(3)38(58)54-34(44(64)65)19-20-36(57)56(8)30(7)42(62)51-28(5)40(60)50-29(6)41(61)55-37(45(66)67)27(4)39(59)53-33(43(63)52-32)16-13-21-49-46(47)48/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,60)(H,51,62)(H,52,63)(H,53,59)(H,54,58)(H,55,61)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,24-22+/t25-,26-,27-,28+,29-,32-,33-,34+,35-,37+/m0/s1
InChIKey: PIBNCDNEMSHYQS-QBBRADEDSA-N
Reference
PubChem CID: 101619975
LOTUS: LTS0067861
SuperNatural Ⅲ: SN0286027-02
{NPAtlas: NPA001328
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Microcystis | Microcystaceae | Chroococcales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 953.108
TPSA？: 343.14
MolLogP？: -0.4078000000000028
Number of H-Donors: 10
Number of H-Acceptors: 11
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|