[ADMAdda5]MC‐HilHar
AlkaPlorer ID: AK066511
Synonym: None
IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-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@@H](C)CC)C(O)=N[C@@H](C(=O)O)[C@H](C)C(O)=N[C@@H](CCCCNC(=N)N)C(O)=N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(C)=O)[C@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C
InChI: InChI=1S/C52H78N10O13/c1-11-28(2)26-40-49(70)61-43(51(73)74)32(6)45(66)58-38(19-15-16-24-55-52(53)54)48(69)57-37(21-20-29(3)25-30(4)41(75-35(9)63)27-36-17-13-12-14-18-36)31(5)44(65)59-39(50(71)72)22-23-42(64)62(10)34(8)47(68)56-33(7)46(67)60-40/h12-14,17-18,20-21,25,28,30-33,37-41,43H,8,11,15-16,19,22-24,26-27H2,1-7,9-10H3,(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)/b21-20+,29-25+/t28-,30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1
InChIKey: MDHSZZGVMIHVMT-FEKRJCKDSA-N
Reference
Recurrent adenylation domain replacement in the microcystin synthetase gene cluster
PubChem CID: 146684732
LOTUS: LTS0005283
{NPAtlas: NPA028702
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Hapalosiphon | Hapalosiphonaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 1051.2529999999997
TPSA？: 378.65
MolLogP？: 6.566770000000012
Number of H-Donors: 11
Number of H-Acceptors: 12
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|