Molecule:100499: Difference between revisions

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molecule
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|molecularMass=256.03717335
|molecularMass=256.03717335
|molecularFormula=C<sub>14</sub>H<sub>8</sub>O<sub>5</sub>
|molecularFormula=C<sub>14</sub>H<sub>8</sub>O<sub>5</sub>
|synonyms=purpurin,124-trihydroxyanthraquinone,verantin,124-trihydroxyanthracene-910-dione,hydroxylizaric acid,purpurine,smoke brown g,124-trihydroxy-910-anthracenedione,124-trihydroxy-910-anthraquinone,124-trihydroxyanthrachinon
|synonyms=PURPURIN$1,2,4-Trihydroxyanthraquinone$Verantin$1,2,4-trihydroxyanthracene-9,10-dione$Hydroxylizaric acid$Purpurine$Smoke Brown G$1,2,4-Trihydroxy-9,10-anthracenedione$1,2,4-Trihydroxy-9,10-anthraquinone$1,2,4-Trihydroxyanthrachinon
|cas=81-54-9
|cas=81-54-9
|hasVendors=true
|hasVendors=true
|moleculeKey=BBNQQADTFFCFGB-UHFFFAOYSA-N
|moleculeKey=BBNQQADTFFCFGB-UHFFFAOYSA-N
|molOrRxn=
|molOrRxn=
   -INDIGO-08112312542D
   -INDIGO-07072219222D


   0  0  0  0  0  0  0  0  0  0  0 V3000
   0  0  0  0  0  0  0  0  0  0  0 V3000
Line 17: Line 17:
M  V30 COUNTS 19 21 0 0 0
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 BEGIN ATOM
M  V30 1 C 5.30985 -5.42507 0.0 0
M  V30 1 C 4.4 -3.94999 0.0 0
M  V30 2 C 7.04015 -5.42459 0.0 0
M  V30 2 C 5.26601 -4.44999 0.0 0
M  V30 3 C 6.17664 -4.92497 0.0 0
M  V30 3 C 5.26601 -5.45001 0.0 0
M  V30 4 C 7.04015 -6.42553 0.0 0
M  V30 4 C 4.4 -5.95001 0.0 0
M  V30 5 C 5.30985 -6.43002 0.0 0
M  V30 5 C 3.53399 -5.45001 0.0 0
M  V30 6 C 6.17882 -6.92503 0.0 0
M  V30 6 C 3.53399 -4.44999 0.0 0
M  V30 7 C 7.90465 -4.92621 0.0 0
M  V30 7 C 6.13206 -3.94996 0.0 0
M  V30 8 C 8.77183 -5.42655 0.0 0
M  V30 8 C 6.99811 -4.44995 0.0 0
M  V30 9 C 7.9108 -6.92787 0.0 0
M  V30 9 C 6.99811 -5.44996 0.0 0
M  V30 10 C 8.77403 -6.42246 0.0 0
M  V30 10 C 6.13206 -5.94999 0.0 0
M  V30 11 C 9.63088 -4.92878 0.0 0
M  V30 11 C 7.86417 -3.94992 0.0 0
M  V30 12 C 10.4948 -5.42469 0.0 0
M  V30 12 C 8.73022 -4.4499 0.0 0
M  V30 13 C 9.64141 -6.92035 0.0 0
M  V30 13 C 8.73022 -5.44992 0.0 0
M  V30 14 C 10.4992 -6.41559 0.0 0
M  V30 14 C 7.86417 -5.94995 0.0 0
M  V30 15 O 7.90482 -3.92621 0.0 0
M  V30 15 O 6.13204 -2.94996 0.0 0
M  V30 16 O 7.91399 -7.92786 0.0 0
M  V30 16 O 6.13208 -6.94999 0.0 0
M  V30 17 O 9.62885 -3.92878 0.0 0
M  V30 17 O 4.4 -2.94999 0.0 0
M  V30 18 O 11.3591 -4.92169 0.0 0
M  V30 18 O 2.66796 -3.95 0.0 0
M  V30 19 O 9.64681 -7.92034 0.0 0
M  V30 19 O 4.4 -6.95001 0.0 0
M  V30 END ATOM
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 BEGIN BOND
M  V30 1 2 3 1
M  V30 1 1 1 2
M  V30 2 2 4 2
M  V30 2 2 2 3
M  V30 3 1 1 5
M  V30 3 1 3 4
M  V30 4 1 2 3
M  V30 4 2 4 5
M  V30 5 2 5 6
M  V30 5 1 5 6
M  V30 6 1 6 4
M  V30 6 2 6 1
M  V30 7 1 8 7
M  V30 7 1 2 7
M  V30 8 1 4 9
M  V30 8 1 7 8
M  V30 9 1 7 2
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 10 1 9 10
M  V30 11 2 10 8
M  V30 11 1 10 3
M  V30 12 2 12 11
M  V30 12 2 8 11
M  V30 13 1 10 13
M  V30 13 1 11 12
M  V30 14 1 11 8
M  V30 14 2 12 13
M  V30 15 2 13 14
M  V30 15 1 13 14
M  V30 16 1 14 12
M  V30 16 2 14 9
M  V30 17 2 7 15
M  V30 17 2 7 15
M  V30 18 2 9 16
M  V30 18 2 10 16
M  V30 19 1 11 17
M  V30 19 1 1 17
M  V30 20 1 12 18
M  V30 20 1 6 18
M  V30 21 1 13 19
M  V30 21 1 4 19
M  V30 END BOND
M  V30 END BOND
M  V30 END CTAB
M  V30 END CTAB
M  END
M  END
|smiles=C1C=CC2C(=O)C3C(O)=CC(O)=C(O)C=3C(=O)C=2C=1
|smiles=C(O)1=C(O)C=C(O)C2C(=O)C3=CC=CC=C3C(=O)C1=2
|inchi=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
|inchi=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
|inchikey=BBNQQADTFFCFGB-UHFFFAOYSA-N
|inchikey=BBNQQADTFFCFGB-UHFFFAOYSA-N

Latest revision as of 14:44, 6 September 2024

Properties
CID 6683
CAS 81-54-9
IUPAC-Name 1,2,4-tris(oxidanyl)anthracene-9,10-dione
Abbreviation purpurin
Trivialname purpurin
Exact mass 256.03717335
Molecular formula C14H8O5
LogP n/a
Has vendors true
Molecular role n/a
Synonyms PURPURIN, 1,2,4-Trihydroxyanthraquinone, Verantin, 1,2,4-trihydroxyanthracene-9,10-dione, Hydroxylizaric acid, Purpurine, Smoke Brown G, 1,2,4-Trihydroxy-9,10-anthracenedione, 1,2,4-Trihydroxy-9,10-anthraquinone, 1,2,4-Trihydroxyanthrachinon

purpurin


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