1.0 2010-04-08 22:11:00 UTC 2019-11-26 03:09:21 UTC FDB013964 Heliocide H1 Constituent of Gossypium hirsutum (cotton). Heliocide H1 is found in cottonseed and fats and oils. C25H30O5 410.5027 410.20932407 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde 2,3-dihydroxy-4-isopropyl-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde 65024-84-2 CC(C)C1=C2C(=O)C3(C)CC=C(C)C(CC=C(C)C)C3C(=O)C2=C(C=O)C(O)=C1O InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3 FMJIKKXSIVRJGO-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Hydroxyanthraquinones Organic compounds Benzenoids Anthracenes Anthraquinones Aromatic homopolycyclic compounds Aryl alkyl ketones Aryl-aldehydes Hydrocarbon derivatives Organic oxides Quinones Sesquiterpenoids Tetralins Vinylogous acids Aldehyde Aromatic homopolycyclic compound Aryl alkyl ketone Aryl ketone Aryl-aldehyde Cadinane sesquiterpenoid Hydrocarbon derivative Hydroxyanthraquinone Ketone Organic oxide Organic oxygen compound Organooxygen compound Quinone Sesquiterpenoid Tetralin Vinylogous acid logp 4.22 ALOGPS logs -4.43 ALOGPS solubility 1.51e-02 g/l ALOGPS logp 5.59 ChemAxon pka_strongest_acidic 6.6 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde ChemAxon average_mass 410.5027 ChemAxon mono_mass 410.20932407 ChemAxon smiles CC(C)C1=C2C(=O)C3(C)CC=C(C)C(CC=C(C)C)C3C(=O)C2=C(C=O)C(O)=C1O ChemAxon formula C25H30O5 ChemAxon inchi InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3 ChemAxon inchikey FMJIKKXSIVRJGO-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 120.05 ChemAxon polarizability 45.54 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109872 Specdb::MsMs 109873 Specdb::MsMs 109874 Specdb::MsMs 177411 Specdb::MsMs 177412 Specdb::MsMs 177413 Specdb::MsMs 2731204 Specdb::MsMs 2731205 Specdb::MsMs 2731206 Specdb::MsMs 2977061 Specdb::MsMs 2977062 Specdb::MsMs 2977063 Specdb::CMs 26575 Specdb::CMs 44309 Specdb::CMs 163637 HMDB35297 #<Reference:0x000055ce32e344b8> Cottonseed Type 1 specific Gossypium 3633 Fats and oils Unknown generic