NP-MRD: Showing NP-Card for 2alpha-hydroperoxy-taraxasteryl acetate (NP0041152)

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Record Information

Version

2.0

Created at

2021-06-20 23:08:13 UTC

Updated at

2021-06-30 00:15:29 UTC

NP-MRD ID

NP0041152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha-hydroperoxy-taraxasteryl acetate

Provided By

JEOL Database JEOL Logo

Description

2alpha-hydroperoxy-taraxasteryl acetate is found in Taraxacum platycarpum. 2alpha-hydroperoxy-taraxasteryl acetate was first documented in 2012 (Warashina, T., et al.). Based on a literature review very few articles have been published on 21alpha-Hydroperoxytaraxerylacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101083D          

 88 92  0  0  0  0            999 V2000
   -2.6917   -4.8091   -4.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -3.5472   -4.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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    1.7925    4.1483    4.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    2.3707    6.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    0.7487    5.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.0256    5.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    2.0622    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    3.1762    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3633   -0.3235    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.8196   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2715   -1.1543   -4.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.3478   -5.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6514   -3.6435   -6.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 19 22  1  0
  2  1  2  3
 10 12  1  0
 27 28  1  6
 10 22  1  0
 14 15  1  0
  9  8  1  0
 25 27  1  0
 31 32  1  1
  6  7  1  0
  6 27  1  0
  7  8  1  0
 13 14  1  0
 13 12  1  0
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 27 29  1  0
 19 20  1  6
 29 30  1  0
 22 67  1  6
 30 31  1  0
  9 49  1  6
  5 31  1  0
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 14 19  1  0
  3  4  1  0
 10  9  1  0
 34 35  1  0
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 23 24  1  0
 19 21  1  0
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 15 16  1  0
  5  3  1  0
 16 17  1  0
 31 33  1  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 34  2  1  0
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 29 79  1  0
 30 80  1  0
 30 81  1  0
 33 85  1  0
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 36 88  1  0
M  END


  Mrv1652306212101083D          

 88 92  0  0  0  0            999 V2000
   -2.6917   -4.8091   -4.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -3.5472   -4.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -3.1050   -3.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383   -3.3357   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.6239   -2.8428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2783   -1.3563   -1.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0681   -1.9080   -0.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3030   -1.7090    0.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1499   -0.2429    1.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6318    0.0549    2.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1425   -0.3178    2.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8168    0.1947    4.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6597    1.7042    4.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2507    2.0868    5.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    2.3168    5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  0  0  0  0
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 10  9  1  0  0  0  0
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 19 21  1  0  0  0  0
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  9 25  1  0  0  0  0
 15 16  1  0  0  0  0
  5  3  1  0  0  0  0
 16 17  1  0  0  0  0
 31 33  1  0  0  0  0
 16 18  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 34  2  1  0  0  0  0
  6 44  1  1  0  0  0
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 33 85  1  0  0  0  0
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 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 36 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OO[C@@]1([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O4/c1-19-20(2)27-22-10-11-25-30(7)14-13-26(35-21(3)33)28(4,5)24(30)12-15-32(25,9)31(22,8)17-16-29(27,6)18-23(19)36-34/h20,22-27,34H,1,10-18H2,2-9H3/t20-,22-,23-,24+,25-,26+,27-,29+,30+,31-,32-/m1/s1

> <INCHI_KEY>
AWPZOHYJIUEPGA-YTZXZYHZSA-N

> <FORMULA>
C32H52O4

> <MOLECULAR_WEIGHT>
500.764

> <EXACT_MASS>
500.386560154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.3292972467401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bR,8aS,10R,12S,12aR,12bR,14aR,14bR)-10-hydroperoxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
7.107696201666667

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.711196830320656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237322506417759

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
142.92550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bR,8aS,10R,12S,12aR,12bR,14aR,14bR)-10-hydroperoxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -2.6917   -4.8091   -4.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -3.5472   -4.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -3.1050   -3.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383   -3.3357   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.6239   -2.8428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2783   -1.3563   -1.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0681   -1.9080   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -1.7090    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.2429    1.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6318    0.0549    2.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1394   -0.7915    3.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.3178    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.1947    4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.7042    4.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2507    2.0868    5.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    2.3168    5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    2.7066    6.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    2.2232    4.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    2.1745    4.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1905    3.7287    4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    1.8009    5.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.6088    2.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9331    2.0939    2.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    1.8166    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.3252    0.7103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4186   -0.4194    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.1633   -0.9054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3940    1.0348   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    0.6603   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    0.3748   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -1.1186   -3.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1344   -1.9141   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.2221   -4.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -2.4915   -5.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4886   -2.1133   -6.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -3.1228   -7.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -5.5619   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -5.1227   -5.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.7624   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -3.1806   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -4.3632   -4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -2.6622   -4.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -1.0173   -3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.9339   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -2.9884   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.4598   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.3625    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.0755    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    0.3094    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -1.7483    3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -1.0580    4.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -0.2791    4.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -1.4060    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.0851    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.3318    4.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.0580    3.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.2079    3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    3.6213    7.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    1.8934    7.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    2.8957    6.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    4.1540    4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    4.0917    3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    4.1483    4.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    2.3707    6.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    0.7487    5.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.0256    5.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    2.0622    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    3.1762    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    1.6516    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    2.1936    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    2.4376    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.4887    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.0030    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.3235    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.8196   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    2.1041   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    0.8955   -2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    1.7411   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.2040   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.9961   -3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.7129   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -2.9719   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -1.8699   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.5078   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -1.1543   -4.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.3478   -5.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -2.8702   -6.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -3.6435   -6.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 19 22  1  0
  2  1  2  3
 10 12  1  0
 27 28  1  6
 10 22  1  0
 14 15  1  0
  9  8  1  0
 25 27  1  0
 31 32  1  1
  6  7  1  0
  6 27  1  0
  7  8  1  0
 13 14  1  0
 13 12  1  0
  6  5  1  0
 27 29  1  0
 19 20  1  6
 29 30  1  0
 22 67  1  6
 30 31  1  0
  9 49  1  6
  5 31  1  0
  5 43  1  6
 14 19  1  0
  3  4  1  0
 10  9  1  0
 34 35  1  0
 22 23  1  0
 10 11  1  1
 23 24  1  0
 19 21  1  0
 24 25  1  0
 25 26  1  1
  9 25  1  0
 15 16  1  0
  5  3  1  0
 16 17  1  0
 31 33  1  0
 16 18  2  0
 33 34  1  0
 35 36  1  0
 34  2  1  0
  6 44  1  1
 13 55  1  0
 13 56  1  0
 14 57  1  6
 12 53  1  0
 12 54  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
  3 39  1  1
  1 37  1  0
  1 38  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
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 26 74  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 36 88  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.692  -4.809  -4.510  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.229  -3.547  -4.434  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.314  -3.105  -3.300  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.138  -3.336  -3.763  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.565  -1.624  -2.843  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.278  -1.356  -1.312  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.068  -1.908  -0.815  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.303  -1.709   0.684  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.150  -0.243   1.130  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.632   0.055   2.623  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.139  -0.792   3.664  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.143  -0.318   2.749  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.817   0.195   4.020  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.660   1.704   4.197  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.251   2.087   5.458  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.592   2.317   5.458  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.040   2.707   6.833  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.334   2.223   4.491  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.172   2.175   4.158  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.190   3.729   4.110  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.422   1.801   5.453  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.506   1.609   2.849  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.933   2.094   2.590  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.354   1.817   1.142  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.264   0.325   0.710  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.419  -0.419   1.446  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.444   0.163  -0.905  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.394   1.035  -1.672  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.845   0.660  -1.373  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.151   0.375  -2.844  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.999  -1.119  -3.230  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.134  -1.914  -2.528  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.197  -1.222  -4.771  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.640  -2.491  -5.432  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.489  -2.113  -6.208  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.340  -3.123  -7.253  0.00  0.00           O+0
HETATM   37  H   UNK     0      -2.412  -5.562  -3.779  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.359  -5.123  -5.308  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.505  -3.762  -2.441  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.866  -3.181  -2.966  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.279  -4.363  -4.118  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.416  -2.662  -4.580  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.853  -1.017  -3.417  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.037  -1.934  -0.773  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.113  -2.988  -0.984  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.895  -1.460  -1.377  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.383  -2.362   1.231  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.311  -2.075   0.903  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.884   0.309   0.530  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.474  -1.748   3.257  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.474  -1.058   4.528  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.014  -0.279   4.067  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.272  -1.406   2.717  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.693   0.085   1.888  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.450  -0.332   4.908  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.884  -0.058   3.976  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.192   2.208   3.377  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.529   3.621   7.144  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.835   1.893   7.534  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.117   2.896   6.823  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.187   4.154   4.215  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.616   4.092   3.168  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.793   4.148   4.924  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.803   2.371   6.309  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.529   0.749   5.717  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.647   2.026   5.378  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.103   2.062   2.039  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.007   3.176   2.734  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.645   1.652   3.291  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.374   2.194   1.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.711   2.438   0.511  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.450  -1.489   1.229  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.398  -0.003   1.196  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.363  -0.324   2.528  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.638   0.820  -1.392  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.565   2.104  -1.515  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.438   0.896  -2.755  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.935   1.741  -1.210  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.644   0.204  -0.785  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.503   0.996  -3.473  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.173   0.713  -3.060  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.148  -2.972  -2.797  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.072  -1.870  -1.438  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.115  -1.508  -2.803  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.271  -1.154  -4.993  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.746  -0.348  -5.260  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.402  -2.870  -6.126  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.651  -3.644  -6.801  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    1   34                                                  
CONECT    3    2    4    5   39                                             
CONECT    4    3   40   41   42                                             
CONECT    5    6   31   43    3                                             
CONECT    6    7   27    5   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    9    7   47   48                                             
CONECT    9    8   49   10   25                                             
CONECT   10   12   22    9   11                                             
CONECT   11   10   50   51   52                                             
CONECT   12   10   13   53   54                                             
CONECT   13   14   12   55   56                                             
CONECT   14   15   13   19   57                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   58   59   60                                             
CONECT   18   16                                                            
CONECT   19   22   20   14   21                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   19   10   67   23                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   27   24   26    9                                             
CONECT   26   25   72   73   74                                             
CONECT   27   28   25    6   29                                             
CONECT   28   27   75   76   77                                             
CONECT   29   27   30   78   79                                             
CONECT   30   29   31   80   81                                             
CONECT   31   32   30    5   33                                             
CONECT   32   31   82   83   84                                             
CONECT   33   31   34   85   86                                             
CONECT   34   35   33    2   87                                             
CONECT   35   34   36                                                       
CONECT   36   35   88                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
   -2.6917   -4.8091   -4.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  1  0
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  3 39  1  1
  1 37  1  0
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  4 40  1  0
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  4 42  1  0
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 21 64  1  0
 21 65  1  0
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 17 58  1  0
 17 59  1  0
 17 60  1  0
 36 88  1  0
M  END

View in JSmol

Synonyms

Value	Source
21a-Hydroperoxytaraxerylacetate	Generator
21a-Hydroperoxytaraxerylacetic acid	Generator
21alpha-Hydroperoxytaraxerylacetic acid	Generator
21Α-hydroperoxytaraxerylacetate	Generator
21Α-hydroperoxytaraxerylacetic acid	Generator

Chemical Formula

C₃₂H₅₂O₄

Average Mass

500.7640 Da

Monoisotopic Mass

500.38656 Da

IUPAC Name

(3S,4aR,6aR,6bR,8aS,10R,12S,12aR,12bR,14aR,14bR)-10-hydroperoxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate

Traditional Name

(3S,4aR,6aR,6bR,8aS,10R,12S,12aR,12bR,14aR,14bR)-10-hydroperoxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OO[C@@]1([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C32H52O4/c1-19-20(2)27-22-10-11-25-30(7)14-13-26(35-21(3)33)28(4,5)24(30)12-15-32(25,9)31(22,8)17-16-29(27,6)18-23(19)36-34/h20,22-27,34H,1,10-18H2,2-9H3/t20-,22-,23-,24+,25-,26+,27-,29+,30+,31-,32-/m1/s1

InChI Key

AWPZOHYJIUEPGA-YTZXZYHZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taraxacum platycarpum	JEOL database	Warashina, T., et al, Chem. Pharm. Bull. 60, 205 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.93	ALOGPS
logP	7.11	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.93 m³·mol⁻¹	ChemAxon
Polarizability	60.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56930319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Warashina, T., et al. (2012). Warashina, T., et al, Chem. Pharm. Bull. 60, 205 (2012). Chem. Pharm. Bull..

Showing NP-Card for 2alpha-hydroperoxy-taraxasteryl acetate (NP0041152)

MOL for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

3D MOL for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

3D SDF for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

3D-SDF for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

PDB for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

3D PDB for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

SMILES for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

INCHI for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

Structure for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)

3D Structure for NP0041152 (2alpha-hydroperoxy-taraxasteryl acetate)