[ADMAdda5,Mser7]MC-LR
AlkaPlorer ID: AK326957
Synonym: None
IUPAC Name: (2S,5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-1,5,12,19-tetramethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Structure
SMILES: CC(=O)O[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](C)[C@H](C(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](C)N=C(O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)N=C(O)[C@H]1C
InChI: InChI=1S/C50H76N10O14/c1-26(2)22-37-46(68)59-41(49(72)73)30(6)43(65)56-35(16-13-21-53-50(51)52)45(67)55-34(18-17-27(3)23-28(4)39(74-32(8)62)24-33-14-11-10-12-15-33)29(5)42(64)57-36(48(70)71)19-20-40(63)60(9)38(25-61)47(69)54-31(7)44(66)58-37/h10-12,14-15,17-18,23,26,28-31,34-39,41,61H,13,16,19-22,24-25H2,1-9H3,(H,54,69)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b18-17+,27-23+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,39-,41+/m0/s1
InChIKey: FGMNKDLRQCTWIB-BYOYILFWSA-N
Reference
Three new microcystins, cyclic heptapeptide hepatotoxins, from Nostoc sp. strain 152
PubChem CID: 6450141
CAS: 141634-77-7
LOTUS: LTS0091209
{NPAtlas: NPA027540
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nostoc sp. 152 | Nostoc | Nostocaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 1041.214
TPSA？: 398.88
MolLogP？: 4.633770000000013
Number of H-Donors: 12
Number of H-Acceptors: 13
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|