NP-MRD: Showing NP-Card for Ergosta-7,22-diene-3beta-yl pentadecanoa (NP0006145)

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Record Information

Version

2.0

Created at

2020-12-09 03:12:01 UTC

Updated at

2021-07-15 16:53:58 UTC

NP-MRD ID

NP0006145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ergosta-7,22-diene-3beta-yl pentadecanoa

Provided By

NPAtlas

Description

5-Dihydroergosteryl-pentadecylate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Ergosta-7,22-diene-3beta-yl pentadecanoa is found in Ganoderma lucidum. Ergosta-7,22-diene-3beta-yl pentadecanoa was first documented in 2006 (PMID: 16356517). Based on a literature review very few articles have been published on 5-dihydroergosteryl-pentadecylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012119033D          

119122  0  0  0  0            999 V2000
   15.7123   -0.0944   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1345    1.2574   -0.9070 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7422    1.3601   -0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4941    0.8440    0.9503 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   -0.6189    1.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6592   -1.3516    0.2359 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2573   -0.9487    0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3126   -1.7478   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8978   -1.3689    0.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9791   -2.1868   -0.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5189   -1.9475   -0.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1845   -0.5160   -0.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7168   -0.2219   -0.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3029   -0.4639    0.9650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8418   -0.1796    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.1307    2.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.0248    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.2957    0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2100    1.5579   -0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2139    1.8538   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1636    0.6953   -0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4728    0.6681   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -0.6084   -0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5604   -1.7112   -0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7817   -1.4684    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -0.2289    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    0.9770    0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3004    1.9927   -0.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4274    2.2805    0.6403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2178    1.0064    0.7785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4939    0.3144   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    0.0570    1.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2713   -1.0907    1.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6150   -0.3865    2.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3450    1.0898    1.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5425    1.8692    1.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5066    1.7618    2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142    1.3845    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5797    0.9496    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3430    0.4638   -0.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6235    1.2704   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7399   -0.9747   -0.6227 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5303   -1.8495   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6099   -1.4751   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -0.8416   -0.4886 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4278   -0.3471   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3692   -0.0915   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0314   -0.9275   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8396    1.8713   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2316    1.8557   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0396    0.8920   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4240    2.4607   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    1.3854    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4782    1.1962    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3014   -0.8705    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699   -0.9853    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7571   -1.1585   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7156   -2.4575    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873   -1.2941    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0283    0.1061    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328   -1.4302   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.8247   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -1.6149    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   -0.2804    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -2.0736   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675   -3.2710   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -2.2446    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -2.5794   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   -0.3415   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591    0.1878   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -0.7944   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.8543   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680   -1.4607    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    0.2771    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.3448    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    2.3823   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    1.5225   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.2692    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    2.6814   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.7230   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5935   -0.6158    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.7178   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -2.7055   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -2.2818    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.4756    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    2.9439   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    1.7044   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    2.5104    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    3.1239    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -0.3537   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    1.0251   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -0.3111   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0029   -1.6359    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3528   -0.7683    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7698    0.7016    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3808    2.4270    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2171   -1.1102   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6459   -1.1102   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6842   -2.5842   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.8173   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.8093   -1.5965 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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
   15.7123   -0.0944   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1345    1.2574   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7422    1.3601   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4941    0.8440    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6475   -0.6189    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6592   -1.3516    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2573   -0.9487    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126   -1.7478   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -1.3689    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5189   -1.9475   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3029   -0.4639    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.1796    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.1307    2.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.0248    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.2957    0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307012119033D          

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 45119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@@]4([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-41(44)45-36-27-29-42(6)35(31-36)23-24-37-39-26-25-38(43(39,7)30-28-40(37)42)34(5)22-21-33(4)32(2)3/h21-22,24,32-36,38-40H,8-20,23,25-31H2,1-7H3/b22-21+/t33-,34+,35-,36-,38+,39-,40-,42-,43+/m0/s1

> <INCHI_KEY>
KAAPPNYFWFPISZ-IGKGKXGSSA-N

> <FORMULA>
C43H74O2

> <MOLECULAR_WEIGHT>
623.063

> <EXACT_MASS>
622.568881623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.06052561032956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl pentadecanoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
13.51447170766667

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041520065172262

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
195.27210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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    6.5189   -1.9475   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2100    1.5579   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5797    0.9496    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3430    0.4638   -0.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -12.6099   -1.4751   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -0.8416   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3692   -0.0915   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0314   -0.9275   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8396    1.8713   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0396    0.8920   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4240    2.4607   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    1.3854    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7571   -1.1585   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7156   -2.4575    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      15.712  -0.094  -1.072  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.134   1.257  -0.907  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.742   1.360  -0.404  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.494   0.844   0.950  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.648  -0.619   1.111  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.659  -1.352   0.236  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.257  -0.949   0.667  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.313  -1.748  -0.225  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.898  -1.369   0.178  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.979  -2.187  -0.696  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.519  -1.948  -0.437  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.184  -0.516  -0.712  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.717  -0.222  -0.466  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.303  -0.464   0.965  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.842  -0.180   1.097  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.355  -0.131   2.259  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.013   0.025   0.035  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.634   0.296   0.105  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.210   1.558  -0.566  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.214   1.854  -0.255  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.164   0.695  -0.465  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.473   0.668  -1.968  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.599  -0.608  -0.030  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.560  -1.711  -0.413  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.782  -1.468   0.443  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.140  -0.229   0.769  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.390   0.977   0.327  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.300   1.993  -0.328  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.427   2.281   0.640  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.218   1.006   0.779  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.494   0.314  -0.511  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.321   0.057   1.615  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.271  -1.091   1.767  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.615  -0.387   2.015  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.345   1.090   1.737  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.543   1.869   1.361  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.507   1.762   2.564  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.314   1.385   0.199  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.580   0.950   0.281  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.343   0.464  -0.900  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.624   1.270  -0.971  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.740  -0.975  -0.623  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.530  -1.849  -0.411  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.610  -1.475  -1.765  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.185  -0.842  -0.489  0.00  0.00           C+0
HETATM   46  H   UNK     0      16.428  -0.347  -0.240  0.00  0.00           H+0
HETATM   47  H   UNK     0      16.369  -0.092  -2.019  0.00  0.00           H+0
HETATM   48  H   UNK     0      15.031  -0.928  -1.248  0.00  0.00           H+0
HETATM   49  H   UNK     0      15.840   1.871  -0.229  0.00  0.00           H+0
HETATM   50  H   UNK     0      15.232   1.856  -1.873  0.00  0.00           H+0
HETATM   51  H   UNK     0      13.040   0.892  -1.168  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.424   2.461  -0.474  0.00  0.00           H+0
HETATM   53  H   UNK     0      14.168   1.385   1.704  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.478   1.196   1.283  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.301  -0.871   2.183  0.00  0.00           H+0
HETATM   56  H   UNK     0      14.670  -0.985   1.050  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.757  -1.159  -0.834  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.716  -2.458   0.423  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.087  -1.294   1.704  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.028   0.106   0.507  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.533  -1.430  -1.272  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.500  -2.825  -0.058  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.799  -1.615   1.243  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.727  -0.280   0.086  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.241  -2.074  -1.768  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.168  -3.271  -0.443  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.321  -2.245   0.614  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.958  -2.579  -1.160  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.346  -0.342  -1.807  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.759   0.188  -0.114  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.048  -0.794  -1.107  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.573   0.854  -0.687  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.568  -1.461   1.344  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.811   0.277   1.632  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.346   0.345   1.178  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.825   2.382  -0.139  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.435   1.523  -1.655  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.315   2.269   0.761  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.549   2.681  -0.946  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.684   1.723  -2.314  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.588   0.324  -2.536  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.379   0.097  -2.186  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.593  -0.616   1.103  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.803  -1.718  -1.481  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.158  -2.705  -0.143  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.365  -2.282   0.790  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.049   1.476   1.282  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.700   2.944  -0.383  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.652   1.704  -1.320  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.951   2.510   1.621  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.062   3.124   0.300  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.347  -0.354  -0.413  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.653   1.025  -1.349  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.575  -0.311  -0.743  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.077   0.488   2.584  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.003  -1.636   2.695  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.324  -1.740   0.885  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.941  -0.548   3.056  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.353  -0.768   1.301  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.902   1.477   2.706  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.362   2.956   1.249  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.993   2.119   3.495  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.770   0.702   2.766  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.381   2.427   2.433  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.903   1.370  -0.800  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.085   0.945   1.229  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.760   0.543  -1.843  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.427   2.355  -1.127  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.103   1.170   0.037  0.00  0.00           H+0
HETATM  110  H   UNK     0     -13.333   0.898  -1.723  0.00  0.00           H+0
HETATM  111  H   UNK     0     -12.388  -0.928   0.297  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.744  -2.844  -0.866  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.355  -1.933   0.697  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.631  -1.364  -0.835  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.217  -1.110  -2.747  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.646  -1.110  -1.586  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.684  -2.584  -1.766  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.138  -1.817  -0.074  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.187  -0.809  -1.597  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   61   62                                             
CONECT    9    8   10   63   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   69   70                                             
CONECT   13   12   14   71   72                                             
CONECT   14   13   15   73   74                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   45   75                                             
CONECT   19   18   20   76   77                                             
CONECT   20   19   21   78   79                                             
CONECT   21   20   22   23   27                                             
CONECT   22   21   80   81   82                                             
CONECT   23   21   24   45   83                                             
CONECT   24   23   25   84   85                                             
CONECT   25   24   26   86                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   21   87                                             
CONECT   28   27   29   88   89                                             
CONECT   29   28   30   90   91                                             
CONECT   30   29   31   32   35                                             
CONECT   31   30   92   93   94                                             
CONECT   32   30   33   26   95                                             
CONECT   33   32   34   96   97                                             
CONECT   34   33   35   98   99                                             
CONECT   35   34   36   30  100                                             
CONECT   36   35   37   38  101                                             
CONECT   37   36  102  103  104                                             
CONECT   38   36   39  105                                                  
CONECT   39   38   40  106                                                  
CONECT   40   39   41   42  107                                             
CONECT   41   40  108  109  110                                             
CONECT   42   40   43   44  111                                             
CONECT   43   42  112  113  114                                             
CONECT   44   42  115  116  117                                             
CONECT   45   23   18  118  119                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  244    0
END

RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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 36101  1  6
 37102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 39106  1  0
 40107  1  6
 41108  1  0
 41109  1  0
 41110  1  0
 42111  1  1
 43112  1  0
 43113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-Dihydroergosteryl-pentadecylic acid	Generator
Ergosta-7,22-diene-3b-yl pentadecanoa	Generator
Ergosta-7,22-diene-3β-yl pentadecanoa	Generator

Chemical Formula

C₄₃H₇₄O₂

Average Mass

623.0630 Da

Monoisotopic Mass

622.56888 Da

IUPAC Name

(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl pentadecanoate

Traditional Name

(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@H]23)C1

InChI Identifier

InChI=1S/C43H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-41(44)45-36-27-29-42(6)35(31-36)23-24-37-39-26-25-38(43(39,7)30-28-40(37)42)34(5)22-21-33(4)32(2)3/h21-22,24,32-36,38-40H,8-20,23,25-31H2,1-7H3/b22-21+/t33-,34+,35-,36-,38+,39-,40-,42-,43+/m0/s1

InChI Key

KAAPPNYFWFPISZ-IGKGKXGSSA-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
Ganoderma lucidum	NPAtlas	16356517

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-7-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	10.61	ALOGPS
logP	13.51	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	195.27 m³·mol⁻¹	ChemAxon
Polarizability	84.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001754

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101449382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Campos Ziegenbein F, Hanssen HP, Konig WA: Secondary metabolites from Ganoderma lucidum and Spongiporus leucomallellus. Phytochemistry. 2006 Jan;67(2):202-11. doi: 10.1016/j.phytochem.2005.10.025. Epub 2005 Dec 13. [PubMed:16356517 ]

Showing NP-Card for Ergosta-7,22-diene-3beta-yl pentadecanoa (NP0006145)

MOL for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

3D MOL for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

3D SDF for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

3D-SDF for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

PDB for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

3D PDB for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

SMILES for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

INCHI for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

Structure for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)

3D Structure for NP0006145 (Ergosta-7,22-diene-3beta-yl pentadecanoa)