[D-Asp3, Dhb7]microcystin-LR
AlkaPlorer ID: AK071599
Synonym: None
IUPAC Name: (2E,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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: C/C=C1/N=C(O)CC[C@H](C(=O)O)N=C(O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@H](C(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](C)N=C1O
InChI: InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey: VDTOBYMILGRBLM-ZUCGMWCSSA-N
Reference
PubChem CID: 21637043
LOTUS: LTS0116456
SuperNatural Ⅲ: SN0387602-03
NPASS: NPC29679
{NPAtlas: NPA006404
Source
Properties Information
Molecule Weight: 981.1619999999996
TPSA？: 373.86000000000007
MolLogP？: 6.512070000000008
Number of H-Donors: 12
Number of H-Acceptors: 11
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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