NP-MRD: Showing NP-Card for 6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid (NP0245126)

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Record Information

Version

1.0

Created at

2022-09-07 06:05:38 UTC

Updated at

2022-09-07 06:05:38 UTC

NP-MRD ID

NP0245126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid

Description

6-(6-{[(4-Carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl)-2-methylhept-2-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on 6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl)-2-methylhept-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208052D          

 47 50  0  0  0  0            999 V2000
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5310    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    4.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6809    3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    4.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
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 27 29  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 27 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
    9.2407   -1.1626    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482   -1.2385    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   -0.9561    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -0.5706    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.8132    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    1.2418   -1.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4713    1.2445   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    0.4051   -1.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4251    1.5893   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.0753    0.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0084    1.5851    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    2.1451    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    1.1284    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    1.1499    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 70  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 40 91  1  0
 41 92  1  1
 42 93  1  0
 42 94  1  0
M  END


  Mrv1652309072208052D          

 47 50  0  0  0  0            999 V2000
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    4.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    4.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 27 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(COC(=O)CC(C)(O)CC(O)=O)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O11/c1-19(9-8-10-20(2)31(44)45)21-13-26(40)36(7)30-22(37)14-24-33(4,29(30)23(38)15-35(21,36)6)12-11-25(39)34(24,5)18-47-28(43)17-32(3,46)16-27(41)42/h10,19,21,24,46H,8-9,11-18H2,1-7H3,(H,41,42)(H,44,45)

> <INCHI_KEY>
UTHBIXXKXDUNGA-UHFFFAOYSA-N

> <FORMULA>
C36H48O11

> <MOLECULAR_WEIGHT>
656.769

> <EXACT_MASS>
656.319662366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.85240818204535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl)-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
4.095501468666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.692128237696083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.815383278913832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083914995614345

> <JCHEM_POLAR_SURFACE_AREA>
189.40999999999997

> <JCHEM_REFRACTIVITY>
169.9394000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl)-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.040   3.618   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.858   3.928   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.388   5.374   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.905   5.638   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.401   6.556   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.884   6.292   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.148   4.775   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.620   7.809   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.633   6.028   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.621   7.211   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.138   6.947   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.090   8.656   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.294  -4.496   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.929  -1.853   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15   43                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    8   12   20                                             
CONECT   20   19                                                            
CONECT   21   15   22   23   41                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   41                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   27   21   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   14   44                                                  
CONECT   44   43                                                            
CONECT   45    2   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl)-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₆H₄₈O₁₁

Average Mass

656.7690 Da

Monoisotopic Mass

656.31966 Da

IUPAC Name

6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl)-2-methylhept-2-enoic acid

Traditional Name

6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl)-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(COC(=O)CC(C)(O)CC(O)=O)C1CC3=O

InChI Identifier

InChI=1S/C36H48O11/c1-19(9-8-10-20(2)31(44)45)21-13-26(40)36(7)30-22(37)14-24-33(4,29(30)23(38)15-35(21,36)6)12-11-25(39)34(24,5)18-47-28(43)17-32(3,46)16-27(41)42/h10,19,21,24,46H,8-9,11-18H2,1-7H3,(H,41,42)(H,44,45)

InChI Key

UTHBIXXKXDUNGA-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 leucocontextum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid acid
7-oxosteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
3-oxosteroid
Steroid
Tricarboxylic acid or derivatives
Cyclohexenone
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.1	ChemAxon
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.94 m³·mol⁻¹	ChemAxon
Polarizability	69.85 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162891702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid (NP0245126)

MOL for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D MOL for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D SDF for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D-SDF for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

PDB for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D PDB for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

SMILES for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

INCHI for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

Structure for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D Structure for NP0245126 (6-(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3a,6,9a,11a-tetramethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)