AG003981

520-26-3 | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

AG003981

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CAS Number	520-26-3
Catalog Number	AG003981(AGN-PC-0SBYKV)
Chemical Name	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
EC Number	208-288-1
IUPAC Name	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
InChI	InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
InChI Key	QUQPHWDTPGMPEX-QJBIFVCTSA-N
MDL Number	MFCD00075663
Molecular Formula	C28H34O15
Molecular Weight	610.5606
SMILES	[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC1=CC2=C(C(C[C@H](O2)C2=CC(=C(C=C2)OC)O)=O)C(=C1)O)O)O)O
UNII	E750O06Y6O
Synonyms	7-Rhamnoglucoside, Hesperetin, Hesperetin 7 Rhamnoglucoside, Hesperetin 7 Rutinoside, hesperetin 7-rhamnoglucoside, Hesperetin-7-Rutinoside, Hesperidin, hesperidin, Cirantin, 520-26-3, Hesperidoside, Hesper bitabs, Hesperetin-rutinosid, Hesperidine, UNII-E750O06Y6O, CCRIS 3940, (S)-(-)-Hesperidin, EINECS 208-288-1, MFCD00075663, NSC 44184, BRN 0075140, Hesperidin, (2S)-, Hesperetin 7-rutinoside, MLS001304066, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one, CHEBI:28775, USAF CF-3, Hesperidin, (S)-(-)-, Hesperitin-7-rhamnoglucoside, E750O06Y6O, C28H34O15, 3',5'-Dihydroxy-4'-methoxy-7-rutinosyloxyflavan-4-on, SMR000718775, Glucopyranoside, hesperetin-7 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-, Hesperetin, 7-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside), Ciratin, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, (s)-7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4h-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydo-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy)-4-chromanon, 7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, (S)-, 7-(6-O-Desoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanon, Hesperitin-7-rutinoside, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-, Hesperetin 7-O-rutinoside, SR-01000799145, Cirmtin, Hesperetin-7-O-rhamnoglucoside, Hesperidin,(S), NCGC00016481-01, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranoside, (S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one, CAS-520-26-3, Hesperidin (JAN), HESPERIDEN Powder, Hesperidin, >=80%, AC1L1VLG, AC1Q6OSD, Prestwick3_000400, EC 208-288-1, AC1Q4C5H, DSSTox_CID_24328, DSSTox_RID_80154, DSSTox_GSID_44328, SCHEMBL94586, BSPBio_000619, 5-18-05-00218 (Beilstein Handbook Reference), cid_10621, Hesperidin, analytical standard, BPBio1_000681, CHEMBL449317, DTXSID9044328, BCBcMAP01_000136, BDBM61776, 2H-pyran-2-yloxy)chroman-4-one, QUQPHWDTPGMPEX-QJBIFVCTSA-N, HMS2096O21, HMS2233I03, HMS3713O21, ZINC8143568, Tox21_110448, s2309, AKOS015895450, CCG-208580, CS-5631, DB04703, KS-5308, SMP1_000149, NCGC00179501-01, CC-29244, HY-15337, LS-74767, AB00513829, C09755, D01038, (S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, C-23342, Hesperidin, primary pharmaceutical reference standard, methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-, SR-01000799145-4, SR-01000799145-5, SR-01000799145-7, 7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-, BRD-K38903228-001-02-8, BRD-K38903228-001-13-5, Hesperidin, European Pharmacopoeia (EP) Reference Standard, hesperetin 7-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside, Hesperidin, Pharmaceutical Secondary Standard; Certified Reference Material, Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-alpha-L-rhamnosyl-D-glucoside), (2S)-2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one, (2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperidin), (S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl, (S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one, (S)-7-[[6-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, hesperadin, glucopyranoside, Vitamin P, )oxy)chroman-4-one, Hesperetin 7-rhamnoglucoside, Hesperetin-7-rutinoside, D0I9HF, D0N6KM, Hesperidin, 98% - 1g 1g, CID10621, NSC44184, NSC-31048, ACN-035316, CS-O-01636, C28-H34-O15, H0049, (((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-, Hesperidin, 97%, from Citrus aurantium L. - 100G 100g, 4H-1-benzopirano-4-ona, 7-[[6-O-(6-deoxi-alfa-L-manopiranosil)-beta-D-glucopiranosil] oxi]-2,3-dihidro-5-hidroxi-2-(3-hidroxi-4-metoxifenil)-, (2S)-, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-,

Complexity	940
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	610.19g/mol
Formal Charge	0
Heavy Atom Count	43
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	610.565g/mol
Monoisotopic Mass	610.19g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	234A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number