1.0 2010-04-08 22:13:45 UTC 2019-11-26 03:16:14 UTC FDB018494 Mytilin A Isolated from the edible mussel Mytilus galloprovincialis (as a 3:1 insep. mixture with Mytilin B <ht>GPL11-T</ht>) and from the red algae Chondrus endoi and Trichocarpus crinitus. Mytilin A is found in mollusks. Mycosporin-Gly-Ser N-[3-[(Carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-ylidene]serine, 9CI Shinorine Substance Y C13H20N2O8 332.3065 332.121965626 2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid 2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid 73112-73-9 COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,14,16-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/b15-8+ WXEQFJUHQIGKNG-OVCLIPMQSA-N belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Serine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic homomonocyclic compounds Alpha amino acids Amino acids Azomethines Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dialkylamines Dicarboxylic acids and derivatives Enamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary ketimines Tertiary alcohols Alcohol Aliphatic homomonocyclic compound Alpha-amino acid Amine Amino acid Azomethine Beta-hydroxy acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Enamine Hydrocarbon derivative Hydroxy acid Imine Ketimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Secondary ketimine Serine or derivatives Tertiary alcohol logp -1.55 ALOGPS logs -1.99 ALOGPS solubility 3.41e+00 g/l ALOGPS melting_point Mp 154-156° dec. logp -4.2 ChemAxon pka_strongest_acidic 2.89 ChemAxon pka_strongest_basic 3.69 ChemAxon iupac 2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid ChemAxon average_mass 332.3065 ChemAxon mono_mass 332.121965626 ChemAxon smiles COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O ChemAxon formula C13H20N2O8 ChemAxon inchi InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,14,16-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/b15-8+ ChemAxon inchikey WXEQFJUHQIGKNG-OVCLIPMQSA-N ChemAxon polar_surface_area 168.91 ChemAxon refractivity 77.35 ChemAxon polarizability 31.94 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21960 Specdb::CMs 46200 Specdb::CMs 158416 Specdb::NmrOneD 30602 Specdb::NmrOneD 30603 Specdb::NmrOneD 30604 Specdb::NmrOneD 30605 Specdb::NmrOneD 30606 Specdb::NmrOneD 30607 Specdb::NmrOneD 30608 Specdb::NmrOneD 30609 Specdb::NmrOneD 30610 Specdb::NmrOneD 30611 Specdb::NmrOneD 30612 Specdb::NmrOneD 30613 Specdb::NmrOneD 30614 Specdb::NmrOneD 30615 Specdb::NmrOneD 30616 Specdb::NmrOneD 30617 Specdb::NmrOneD 30618 Specdb::NmrOneD 30619 Specdb::NmrOneD 30620 Specdb::NmrOneD 30621 Specdb::MsMs 107511 Specdb::MsMs 107512 Specdb::MsMs 107513 Specdb::MsMs 174507 Specdb::MsMs 174508 Specdb::MsMs 174509 Specdb::MsMs 2668486 Specdb::MsMs 2668487 Specdb::MsMs 2668488 Specdb::MsMs 3013463 Specdb::MsMs 3013464 Specdb::MsMs 3013465 HMDB39002 #<Reference:0x000055ce32de6c18> Mollusks Unknown generic 6447