(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxyoxane-2-carboxylic acid
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![(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxyoxane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/16b01933e2a34640aa21d7364516fe96.png "(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxyoxane-2-carboxylic acid")
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxyoxane-2-carboxylic acid
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CAS No:
97387-24-1
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Formula:
C26H20O8
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Chemical Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxyoxane-2-carboxylic acid
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Synonyms:
benzo(a)pyrene-3,6-quinol glucuronide;benzo(a)pyrene-3,6-quinol monoglucuronide;BP-3,6-quinol-GL;Benzo(a)pyrene-3,6-quinol monoglucuronide;97387-24-1;BP-3,6-Quinol-GL;Benzo(a)pyrene-3,6-quinol glucuronide;DTXSID50242913;Benzo(a)pyrene, beta-D-glucopyranosiduronic acid deriv.;beta-D-Glucopyranosiduronic acid, 3-hydroxybenzo(a)pyren-6-yl;beta-D-Glucopyranosiduronic acid, 3(or 6)-hydroxybenzo(a)pyren-6(or 3)-yl;144909-62-6
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CAS No:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxyoxane-2-carboxylic acid Basic Attributes
460.4 g/mol
460.11581759 g/mol
DTXSID50242913
Computed Properties
Molecular Weight:460.4
XLogP3:4
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:3
Exact Mass:460.11581759
Monoisotopic Mass:460.11581759
Topological Polar Surface Area:137
Heavy Atom Count:34
Complexity:776
Defined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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