(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione
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![(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/0e8d0f386b5045ab969d25ccd3a10d1c.png "(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione")
(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione
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CAS No:
52819-96-2
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Formula:
C17H12O7
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Chemical Name:
(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione
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Synonyms:
Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,9a-tetrahydro-3-hydroxy-4-methoxy-,(3S,6aR,9aS)-;Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,9a-tetrahydro-3-hydroxy-4-methoxy-,[3S-(3α,6aα,9aα)]-;(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione;Aflatoxin Q1
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CAS No:
Description
ChEBI: A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group.
Aflatoxin Q1 is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.
(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione Basic Attributes
328.275
328.27
Safety Information
6.1(a)
3172
P201, P202, P260, P262, P264, P270, P271, P280, P281, P284, P301+P310, P302+P350, P304+P340, P308+P313, P310, P320, P321, P322, P330, P361, P363, P403+P233, P405, P501
H300
|Danger|H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]|P201, P202, P260, P262, P264, P270, P271, P280, P281, P284, P301+P310, P302+P350, P304+P340, P308+P313, P310, P320, P321, P322, P330, P361, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione Use and Manufacturing
A metabolite of Aflatoxin B1; a hepatocarcinogen in many animal models and probably a human carcinogen. It is produced by the predominant forms of cytochrome P 450 enzymes responsible for the biotransformation of AFB1. It shows potential predictive value as a marker for exposure and risk of dietary aflatoxins.
Computed Properties
Molecular Weight:328.27
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:1
Exact Mass:328.05830272
Monoisotopic Mass:328.05830272
Topological Polar Surface Area:91.3
Heavy Atom Count:24
Complexity:680
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(3S,6aR,9aS)-2,3,6a,9a-Tetrahydro-3-hydroxy-4-methoxycyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran-1,11-dione
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