Reference Materials
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CryptotanshinoneCas#: 35825-57-1 Compound CID: 160254Formula: C19H20O3 Molecular Weight: 296.36IUPAC Name: (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dioneSMILES: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CInChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-NInChI: InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1Synonyms: BDBM57938 | Cryptotanshinon;Tanshinone c | MLS001049002 | NCGC00159505-02 | 1-Monolaurin;1-Lauroyl-rac-glycerol | EN3...
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Tetrachloro-1,4-benzoquinoneCas#: 118-75-2 Compound CID: 8371Formula: C6Cl4O2 Molecular Weight: 245.88IUPAC Name: 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dioneSMILES: C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)ClInChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-NInChI: InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11Synonyms: 2,3,5,6-Tetrachloro-p-benzoquinone | DivK1c_006946 | EN300-18125 | Spectrum5_001386 | Spergon | 2,5,6-Tetrachloroquin...
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SalicylaldehydeCas#: 90-02-8 Compound CID: 6998Formula: C7H6O2 Molecular Weight: 122.12IUPAC Name: 2-hydroxybenzaldehydeSMILES: C1=CC=C(C(=C1)C=O)OInChIKey: SMQUZDBALVYZAC-UHFFFAOYSA-NInChI: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9HSynonyms: SALICYLALDEHYDE|2-Hydroxybenzaldehyde|90-02-8|o-Hydroxybenzaldehyde|o-Formylphenol|Salicylal|2-Formylphenol|Salicylic...
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Ursolic acidCas#: 77-52-1 Compound CID: 64945Formula: C30H48O3 Molecular Weight: 456.7IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidSMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OInChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-NInChI: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1Synonyms: 3beta-Hydroxyurs-12-en-28-oic acid | (+)-Ursolic acid | Prunol;Urson;Malol | 3beta-Hydroxy-12-ursen-28-ic acid | Micr...
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Oleanolic acidCas#: 508-02-1 Compound CID: 10494Formula: C30H48O3 Molecular Weight: 456.7IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidSMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)CInChIKey: MIJYXULNPSFWEK-GTOFXWBISA-NInChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1Synonyms: Caryophyllin | OLEANOLIC_ACID | SMR000445561 | Oleanolic acid, analytical standard | OLEANOLIC ACID (CONSTITUENT OF H...
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5-Methoxypsoralen, Agonist of TAS2R10Cas#: 484-20-8 Compound CID: 2355Formula: C12H8O4 Molecular Weight: 216.19IUPAC Name: 4-methoxyfuro[3,2-g]chromen-7-oneSMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-NInChI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3Synonyms: 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one | Oprea1_562364 | Spectrum3_000663 | MFCD00010272 | NCGC00017357-01 | HSD...
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CyclopentanoneCas#: 120-92-3 Compound CID: 8452Formula: C5H8O Molecular Weight: 84.12IUPAC Name: cyclopentanoneSMILES: C1CCC(=O)C1InChIKey: BGTOWKSIORTVQH-UHFFFAOYSA-NInChI: InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2Synonyms: CAS-120-92-3 | Ketopentamethylene | DTXCID209154 | FT-0624259 | WLN: L5VTJ | HSDB 2822 | STR00465 | CYCLOPENTANONE [F...
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CyclopentanoneCas#: 120-92-3 Compound CID: 8452Formula: C5H8O Molecular Weight: 84.12IUPAC Name: cyclopentanoneSMILES: C1CCC(=O)C1InChIKey: BGTOWKSIORTVQH-UHFFFAOYSA-NInChI: InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2Synonyms: CAS-120-92-3 | Ketopentamethylene | DTXCID209154 | FT-0624259 | WLN: L5VTJ | HSDB 2822 | STR00465 | CYCLOPENTANONE [F...
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LupeolCas#: 545-47-1 Compound CID: 259846Formula: C30H50O Molecular Weight: 426.72IUPAC Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-olSMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CInChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-NInChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1Synonyms: Monogynol B | CHEBI:6570 | DS-3391 | Lup-20(29)-en-3b-ol | Lupeol, analytical standard | Q409366 | Triterpene lupeol ...
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LupeolCas#: 545-47-1 Compound CID: 259846Formula: C30H50O Molecular Weight: 426.72IUPAC Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-olSMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CInChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-NInChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1Synonyms: Lupeol|545-47-1|Fagarasterol|Clerodol|Monogynol B|farganasterol|Fagarsterol|Lupenol|Triterpene lupeol|beta-Viscol|Lup...
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SalicylaldehydeCas#: 90-02-8 Compound CID: 6998Formula: C7H6O2 Molecular Weight: 122.12IUPAC Name: 2-hydroxybenzaldehydeSMILES: C1=CC=C(C(=C1)C=O)OInChIKey: SMQUZDBALVYZAC-UHFFFAOYSA-NInChI: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9HSynonyms: InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9 | NCGC00249108-01 | Salicylal | o-Hydroxybenzaldehyde | Salicylaldehyde, r...
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Vanillin melting point standardCas#: 121-33-5 Compound CID: 1183Formula: C8H8O3 Molecular Weight: 152.15IUPAC Name: 4-hydroxy-3-methoxybenzaldehydeSMILES: COC1=C(C=CC(=C1)C=O)OInChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-NInChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3Synonyms: 4-hydoxy-3-(methyloxy)benzaldehyde | HMS3885K07 | oleo-Resins vanilla-bean | EINECS 204-465-2 | CHEBI:18346 | CCRIS 2...
