NP-MRD: Showing NP-Card for 20(21)-dehydrolucidenic acid A (NP0005829)

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Record Information

Version

1.0

Created at

2020-12-09 02:58:39 UTC

Updated at

2021-07-15 16:53:05 UTC

NP-MRD ID

NP0005829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20(21)-dehydrolucidenic acid A

Provided By

NPAtlas

Description

20(21)-dehydrolucidenic acid A is found in Ganoderma lucidum, Ganoderma ludicum and Ganoderma sinense. It was first documented in 2005 (PMID: 15844948). Based on a literature review very few articles have been published on 20(21)-Dehydrolucidenic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 69 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118233D          

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   -7.5198    1.9678   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9630   -1.2036    0.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6429   -2.1664   -1.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4976   -2.8160   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6440   -2.0471    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -0.5763   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.1955    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    0.5977    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.0125    2.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    0.5470    1.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8788    0.5605   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4722    2.0996    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.0166    2.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4139    0.1552    2.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0856    0.6414    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    1.3071    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.3785   -0.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4325   -0.8249   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    1.5250   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.0051   -0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    0.2824   -1.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2817   -0.6866   -1.5980 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3971   -2.2569    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1728    0.3074    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.0241   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    1.2401   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.2634   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    2.5134    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    2.5555    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.4050    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.3953    3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8277   -0.6473   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -1.7190   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.0640   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.3306   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    1.2183   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269    1.9326   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -1.1133   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.3073   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.0539   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.7079   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.2757   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 18 19  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19  8  1  0  0  0  0
 30 21  1  0  0  0  0
 19 12  1  0  0  0  0
 32 14  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
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  8 41  1  1  0  0  0
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 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  6  0  0  0
 33 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005829

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h15-16,18,28H,1,7-13H2,2-6H3,(H,32,33)/t15-,16+,18+,25+,26-,27+/m1/s1

> <INCHI_KEY>
APMICFQMLNFXRZ-LIFSRMHQSA-N

> <FORMULA>
C27H36O6

> <MOLECULAR_WEIGHT>
456.579

> <EXACT_MASS>
456.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.15860901100488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.2663579160000005

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.51403413780886

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.184187881968007

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0113498180358818

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
123.46659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.1448   -1.0862   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.6769    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.3119    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635    0.8207    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    1.5591   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5198    1.9678   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.8586   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.2036    0.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6429   -2.1664   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -2.1801   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -2.8160   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -1.3061   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6440   -2.0471    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -0.5763   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.1955    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    0.5977    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5330    0.5470    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.2714    0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8788    0.5605   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.5995    0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4722    2.0996    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.0166    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    0.1552    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    0.6414    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    1.3071    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4325   -0.8249   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    1.5250   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.0051   -0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    0.2824   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -0.6866   -1.5980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5249   -0.5426   -2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9624   -1.7908   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3971   -2.2569    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    1.6198    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    0.3074    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.0241   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5677    2.5555    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6072    0.8752    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -0.6473   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -1.7190   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.0640   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.3306   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    1.2183   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269    1.9326   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -1.1133   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.3073   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.0539   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.7079   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.2757   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  1
 31 66  1  0
 31 67  1  0
 32 68  1  6
 33 69  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.145  -1.086  -0.933  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.319  -0.677   0.004  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.775   0.312   1.003  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.163   0.821   0.853  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.346   1.559  -0.406  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.520   1.968  -0.690  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.358   1.859  -1.321  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.963  -1.204   0.111  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.643  -2.166  -1.047  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.143  -2.180  -1.098  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.498  -2.816  -1.889  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.676  -1.306  -0.041  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.644  -2.047   1.276  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.566  -0.576  -0.323  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.986   0.196   0.698  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.084   0.598   1.612  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.197   1.012   2.761  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.533   0.547   1.259  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.817  -0.271   0.027  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.879   0.561  -1.201  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.400   0.600   0.883  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.472   2.100   0.922  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.926   0.017   2.166  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414   0.155   2.309  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.086   0.641   1.085  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.095   1.307   1.213  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.621   0.379  -0.301  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.433  -0.825  -0.800  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.934   1.525  -1.226  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.182   0.005  -0.257  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.460   0.282  -1.561  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.282  -0.687  -1.598  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.525  -0.543  -2.729  0.00  0.00           O+0
HETATM   34  H   UNK     0      -6.163  -0.709  -0.985  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.848  -1.827  -1.688  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.057   1.177   0.916  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.646  -0.168   2.018  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.358   1.504   1.716  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.892  -0.037   0.880  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.513   1.540  -2.274  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.883  -1.840   1.054  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.962  -1.791  -2.017  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.000  -3.180  -0.809  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.166  -1.546   2.097  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.139  -3.029   1.134  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.397  -2.257   1.614  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.765   1.620   0.969  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.173   0.307   2.104  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.089  -0.024  -2.090  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.998   1.240  -1.316  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.735   1.263  -1.073  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.414   2.513   0.530  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.568   2.555   0.447  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.417   2.405   2.002  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.407   0.395   3.072  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.685  -1.082   2.135  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.877  -0.831   2.597  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.607   0.875   3.119  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.828  -0.647  -1.822  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.755  -1.719  -0.892  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.274  -1.064  -0.125  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.486   2.331  -0.705  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.609   1.218  -2.077  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.027   1.933  -1.718  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.135  -1.113  -0.110  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.089   1.307  -1.547  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.175   0.054  -2.373  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.753  -1.708  -1.612  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.815   0.276  -3.207  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5   40                                                       
CONECT    8    2    9   19   41                                             
CONECT    9    8   10   42   43                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   19                                             
CONECT   13   12   44   45   46                                             
CONECT   14   12   15   32                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   47   48                                             
CONECT   19   18   20    8   12                                             
CONECT   20   19   49   50   51                                             
CONECT   21   15   22   23   30                                             
CONECT   22   21   52   53   54                                             
CONECT   23   21   24   55   56                                             
CONECT   24   23   25   57   58                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27   59   60   61                                             
CONECT   29   27   62   63   64                                             
CONECT   30   27   31   21   65                                             
CONECT   31   30   32   66   67                                             
CONECT   32   31   33   14   68                                             
CONECT   33   32   69                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

RDKit          3D

69 72  0  0  0  0  0  0  0  0999 V2000
   -5.1448   -1.0862   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.6769    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.3119    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635    0.8207    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    1.5591   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5198    1.9678   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.8586   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.2036    0.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6429   -2.1664   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -2.1801   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -2.8160   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -1.3061   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6440   -2.0471    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -0.5763   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.1955    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    0.5977    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.0125    2.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    0.5470    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.2714    0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8788    0.5605   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.5995    0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4722    2.0996    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.0166    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    0.1552    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    0.6414    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    1.3071    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.3785   -0.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4325   -0.8249   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    1.5250   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.0051   -0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    0.2824   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -0.6866   -1.5980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5249   -0.5426   -2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634   -0.7088   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -1.8266   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    1.1766    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -0.1681    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579    1.5043    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921   -0.0368    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    1.5401   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -1.8403    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -1.7908   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -3.1799   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -1.5464    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -3.0288    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -2.2569    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    1.6198    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    0.3074    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.0241   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    1.2401   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.2634   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    2.5134    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    2.5555    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.4050    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.3953    3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.0816    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -0.8314    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.8752    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -0.6473   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -1.7190   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.0640   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861    2.3306   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    1.2183   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269    1.9326   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -1.1133   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.3073   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.0539   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.7079   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.2757   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  1
 31 66  1  0
 31 67  1  0
 32 68  1  6
 33 69  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
20(21)-Dehydrolucidenate a	Generator
4-[(2S,7R,9S,11R,14R,15R)-9-Hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pent-4-enoate	Generator

Chemical Formula

C₂₇H₃₆O₆

Average Mass

456.5790 Da

Monoisotopic Mass

456.25119 Da

IUPAC Name

4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

Traditional Name

4-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CC(=O)C3=C([C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]1(C)C(=O)C[C@@H]2C(=C)CCC(O)=O

InChI Identifier

InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h15-16,18,28H,1,7-13H2,2-6H3,(H,32,33)/t15-,16+,18+,25+,26-,27+/m1/s1

InChI Key

APMICFQMLNFXRZ-LIFSRMHQSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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	15844948
Ganoderma ludicum	Fungi	KNApSAcK
Ganoderma sinense	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	3.43	ALOGPS
logP	3.27	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.47 m³·mol⁻¹	ChemAxon
Polarizability	50.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015361

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042071

Chemspider ID

9514993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11340050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa T, Tagata M, Ukiya M, Tokuda H, Suzuki T, Kimura Y: Oxygenated lanostane-type triterpenoids from the fungus ganodermalucidum. J Nat Prod. 2005 Apr;68(4):559-63. doi: 10.1021/np040230h. [PubMed:15844948 ]

Showing NP-Card for 20(21)-dehydrolucidenic acid A (NP0005829)

MOL for NP0005829 (20(21)-dehydrolucidenic acid A)

3D MOL for NP0005829 (20(21)-dehydrolucidenic acid A)

3D SDF for NP0005829 (20(21)-dehydrolucidenic acid A)

3D-SDF for NP0005829 (20(21)-dehydrolucidenic acid A)

PDB for NP0005829 (20(21)-dehydrolucidenic acid A)

3D PDB for NP0005829 (20(21)-dehydrolucidenic acid A)

SMILES for NP0005829 (20(21)-dehydrolucidenic acid A)

INCHI for NP0005829 (20(21)-dehydrolucidenic acid A)

Structure for NP0005829 (20(21)-dehydrolucidenic acid A)

3D Structure for NP0005829 (20(21)-dehydrolucidenic acid A)