NP-MRD: Showing NP-Card for 2β‐methyltetrahymanol (NP0003625)

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Record Information

Version

2.0

Created at

2020-12-09 00:49:21 UTC

Updated at

2021-07-15 16:46:56 UTC

NP-MRD ID

NP0003625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2β‐methyltetrahymanol

Provided By

NPAtlas

Description

2β‐methyltetrahymanol is found in Bradyrhizobium and Bradyrhizobium japonicum. Based on a literature review very few articles have been published on (2S,3S,4aR,6aR,6bR,8aS,12aS,12bR,14aR,14bR)-2,4,4,6a,6b,9,9,12a,14b-nonamethyl-docosahydropicen-3-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 86 90  0  0  0  0            999 V2000
   -5.5360   -1.0956   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -1.2230   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3008   -1.0691   -1.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6449    0.0813   -0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9669    1.3148   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -0.0513    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4087    0.7968    1.9859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9784    0.2424    1.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3657    0.5042    0.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2910    1.9727    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -0.2522   -0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5439   -0.3566   -1.7489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7654   -1.1274   -1.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6139   -0.1685   -0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0619   -0.4786   -0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3870   -1.9137   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -0.0990   -2.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9658   -0.4453   -2.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8059   -0.4218   -1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3053    0.4352   -0.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9526   -0.0494    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    1.8381   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    0.4863    0.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445    0.4841    1.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9051    0.9934    1.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471   -0.0399    0.6739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0352   -1.2645    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    0.0211    1.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9839   -0.9262    2.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    1.3768    1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -0.3589   -0.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9958    0.8087   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -0.0427   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639   -1.8017   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1351   -0.8185   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.9997   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    1.1645   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.6338   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    2.1412   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -1.1105    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    1.8593    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    0.4954    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.8730    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.6736    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    2.3311   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    2.3717    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    2.5153    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.3286   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -1.0157   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.6311   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0899   -1.4485   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -0.0370   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4267   -0.8935    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    0.8509    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.2526    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5110    1.5020   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3481   -0.9091    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    1.0754   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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  6 28  1  0  0  0  0
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 11  4  1  0  0  0  0
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  1 33  1  0  0  0  0
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  1 35  1  0  0  0  0
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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   -3.3008   -1.0691   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0899   -1.4485   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -0.0370   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -1.4277   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9633    0.8509    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6836    2.4233    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.5020   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.2690    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8181    1.0754   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
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  6  7  1  0
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  8  9  1  0
  9 10  1  6
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
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 31  2  1  0
 11  4  1  0
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 14 55  1  6
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 16 57  1  0
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 17 59  1  0
 17 60  1  0
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 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  1
 32 86  1  0
M  END


  Mrv1652307012117103D          

 86 90  0  0  0  0            999 V2000
   -5.5360   -1.0956   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -1.2230   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4306   -0.3589   -0.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9958    0.8087   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31  2  1  0  0  0  0
 11  4  1  0  0  0  0
 26 14  1  0  0  0  0
 26  9  1  0  0  0  0
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  2 36  1  1  0  0  0
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 14 55  1  6  0  0  0
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 30 84  1  0  0  0  0
 31 85  1  1  0  0  0
 32 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H54O/c1-20-19-29(7)22(27(4,5)25(20)32)14-18-31(9)24(29)12-11-23-28(6)16-10-15-26(2,3)21(28)13-17-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21-,22-,23+,24+,25-,28-,29-,30+,31+/m0/s1

> <INCHI_KEY>
YOTLLNSLPKVZGB-QZDUFMJVSA-N

> <FORMULA>
C31H54O

> <MOLECULAR_WEIGHT>
442.772

> <EXACT_MASS>
442.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
56.217672017125054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4aR,6aR,6bR,8aS,12aS,12bR,14aR,14bR)-2,4,4,6a,6b,9,9,12a,14b-nonamethyl-docosahydropicen-3-ol

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
8.173693141999998

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5740638612723145

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.5289

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4aR,6aR,6bR,8aS,12aS,12bR,14aR,14bR)-2,4,4,6a,6b,9,9,12a,14b-nonamethyl-hexadecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -5.5360   -1.0956   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -1.2230   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3008   -1.0691   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4087    0.7968    1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.2424    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.5042    0.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2910    1.9727    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -0.2522   -0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5439   -0.3566   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -1.1274   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.1685   -0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0619   -0.4786   -0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3870   -1.9137   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -0.0990   -2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658   -0.4453   -2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3053    0.4352   -0.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9526   -0.0494    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    1.8381   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    0.4863    0.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445    0.4841    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.9934    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6228    0.0211    1.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9839   -0.9262    2.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    1.3768    1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -0.3589   -0.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9958    0.8087   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -0.0427   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639   -1.8017   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -1.2154   -3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -2.3007   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.8185   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.9997   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    1.1645   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.6338   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    2.1412   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -1.1105    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    1.8593    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    0.4954    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.8730    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.6736    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    2.3311   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    2.3717    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    2.5153    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.3286   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -1.0157   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.6311   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -1.5038   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -2.0004   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.8386   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695   -2.1771    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -2.4825   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -2.3608   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.5956   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    1.0205   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.2813   -3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.4485   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -0.0370   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -1.4277   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.8935    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    0.8509    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.2526    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856    2.3364   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9589    1.7686   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    2.4233    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.5020   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.2690    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -0.4457    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.8945    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.2294    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.0368    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.9339    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -1.7934    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -1.9140    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -0.6201    3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0852   -1.0317    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    2.0770    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.7924    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    1.1793    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -0.9091    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    1.0754   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  6 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31  2  1  0
 11  4  1  0
 26 14  1  0
 26  9  1  0
 23 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  6
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  1
 32 86  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.536  -1.096  -2.328  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.755  -1.223  -1.008  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.301  -1.069  -1.202  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.645   0.081  -0.420  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.967   1.315  -1.159  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.155  -0.051   0.977  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.409   0.797   1.986  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.978   0.242   1.993  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.366   0.504   0.605  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.291   1.973   0.460  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.177  -0.252  -0.367  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.544  -0.357  -1.749  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.765  -1.127  -1.484  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.614  -0.169  -0.690  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.062  -0.479  -0.795  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.387  -1.914  -0.619  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.521  -0.099  -2.218  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.966  -0.445  -2.415  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.806  -0.422  -1.195  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.305   0.435  -0.081  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.953  -0.049   1.225  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.899   1.838  -0.300  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.834   0.486   0.072  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.345   0.484   1.500  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.905   0.993   1.423  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.047  -0.040   0.674  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.035  -1.264   1.507  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.623   0.021   1.168  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.984  -0.926   2.330  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.112   1.377   1.656  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.431  -0.359  -0.024  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.996   0.809  -0.595  0.00  0.00           O+0
HETATM   33  H   UNK     0      -5.923  -0.043  -2.430  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.364  -1.802  -2.381  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.790  -1.215  -3.143  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.933  -2.301  -0.707  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.135  -0.819  -2.278  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.719  -2.000  -1.019  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.684   1.165  -2.026  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.029   1.634  -1.711  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.398   2.141  -0.586  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.843  -1.111   1.257  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.472   1.859   1.837  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.825   0.495   2.991  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.134  -0.873   2.078  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.404   0.674   2.802  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.352   2.331  -0.386  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.139   2.372   1.432  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.236   2.515   0.363  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.167  -1.329  -0.001  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.116  -1.016  -2.396  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.322   0.631  -2.188  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.214  -1.504  -2.396  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.436  -2.000  -0.851  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.478   0.839  -1.190  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.970  -2.177   0.264  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.408  -2.482  -0.669  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.953  -2.361  -1.493  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.937  -0.596  -2.989  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.429   1.020  -2.256  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.361   0.281  -3.185  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.090  -1.448  -2.919  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.825  -0.037  -1.502  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.032  -1.428  -0.762  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.427  -0.894   1.668  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.963   0.851   1.906  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.023  -0.253   1.012  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.386   2.336  -1.142  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.959   1.769  -0.555  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.684   2.423   0.611  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.511   1.502  -0.326  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.906   1.269   2.048  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.463  -0.446   2.033  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.990   1.895   0.745  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.516   1.229   2.411  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.300  -2.037   1.216  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.837  -0.934   2.572  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.008  -1.793   1.585  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.571  -1.914   2.039  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.511  -0.620   3.265  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.085  -1.032   2.405  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.325   2.077   0.828  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.493   1.792   2.458  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.127   1.179   2.113  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.348  -0.909   0.349  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.818   1.075  -0.143  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   31   36                                             
CONECT    3    2    4   37   38                                             
CONECT    4    3    5    6   11                                             
CONECT    5    4   39   40   41                                             
CONECT    6    4    7   28   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   11   26                                             
CONECT   10    9   47   48   49                                             
CONECT   11    9   12    4   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   13   15   26   55                                             
CONECT   15   14   16   17   23                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   18   59   60                                             
CONECT   18   17   19   61   62                                             
CONECT   19   18   20   63   64                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   65   66   67                                             
CONECT   22   20   68   69   70                                             
CONECT   23   20   24   15   71                                             
CONECT   24   23   25   72   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   25   27   14    9                                             
CONECT   27   26   76   77   78                                             
CONECT   28    6   29   30   31                                             
CONECT   29   28   79   80   81                                             
CONECT   30   28   82   83   84                                             
CONECT   31   28   32    2   85                                             
CONECT   32   31   86                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2b-Methyltetrahymanol	Generator
2Β-methyltetrahymanol	Generator

Chemical Formula

C₃₁H₅₄O

Average Mass

442.7720 Da

Monoisotopic Mass

442.41747 Da

IUPAC Name

(2S,3S,4aR,6aR,6bR,8aS,12aS,12bR,14aR,14bR)-2,4,4,6a,6b,9,9,12a,14b-nonamethyl-docosahydropicen-3-ol

Traditional Name

(2S,3S,4aR,6aR,6bR,8aS,12aS,12bR,14aR,14bR)-2,4,4,6a,6b,9,9,12a,14b-nonamethyl-hexadecahydropicen-3-ol

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]32C)C(C)(C)[C@H]1O

InChI Identifier

InChI=1S/C31H54O/c1-20-19-29(7)22(27(4,5)25(20)32)14-18-31(9)24(29)12-11-23-28(6)16-10-15-26(2,3)21(28)13-17-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21-,22-,23+,24+,25-,28-,29-,30+,31+/m0/s1

InChI Key

YOTLLNSLPKVZGB-QZDUFMJVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bradyrhizobium	NPAtlas	11231284
Bradyrhizobium japonicum	LOTUS Database	35616633

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	6.46	ALOGPS
logP	8.17	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.53 m³·mol⁻¹	ChemAxon
Polarizability	56.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019730

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101124566

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2β‐methyltetrahymanol (NP0003625)

MOL for NP0003625 (2β‐methyltetrahymanol)

3D MOL for NP0003625 (2β‐methyltetrahymanol)

3D SDF for NP0003625 (2β‐methyltetrahymanol)

3D-SDF for NP0003625 (2β‐methyltetrahymanol)

PDB for NP0003625 (2β‐methyltetrahymanol)

3D PDB for NP0003625 (2β‐methyltetrahymanol)

SMILES for NP0003625 (2β‐methyltetrahymanol)

INCHI for NP0003625 (2β‐methyltetrahymanol)

Structure for NP0003625 (2β‐methyltetrahymanol)

3D Structure for NP0003625 (2β‐methyltetrahymanol)