NP-MRD: Showing NP-Card for 7-O-ethyl ganoderic acid O (NP0009412)

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Record Information

Version

2.0

Created at

2020-12-09 06:48:10 UTC

Updated at

2021-07-15 17:03:11 UTC

NP-MRD ID

NP0009412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-ethyl ganoderic acid O

Provided By

NPAtlas

Description

7-O-Ethylganoderic Acid O, also known as 7-O-ethylganoderate O, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7-O-ethyl ganoderic acid O is found in Ganoderma lucidum. 7-O-ethyl ganoderic acid O was first documented in 2010 (PMID: 20706913). Based on a literature review very few articles have been published on 7-O-Ethylganoderic Acid O.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012120323D          

105108  0  0  0  0            999 V2000
    3.1202   -0.8987   -4.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    0.0897   -3.6242 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4816   -0.1458   -2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.6999   -1.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8260    1.4419   -0.6232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7304    0.3449   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1075    0.7975    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2020    2.1412    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    0.9302   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.2930    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2138   -0.3618    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -0.2901    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -0.3543    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -0.1609    2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.6472    0.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8056   -1.7599    1.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0523   -0.4292    0.9811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0310    0.1895    2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.6721    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -0.1566   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4376   -1.8185   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.5723   -1.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3221    0.4620   -2.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    1.4116   -3.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.1551   -5.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.5579   -3.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.5573   -0.7197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5443   -0.5029    0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4581   -0.2632    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3889   -1.3735    2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.0791    1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3606    1.0706    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8907    0.9975    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6434    0.8554   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9202    0.8274   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6875   -0.0088    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946   -0.8773    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -0.7234    3.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9641   -1.7971    1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4968    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7117    0.7064    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -1.7291    1.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249   -1.5583    1.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8086   -1.9170   -4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1083    1.4016   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8376   -0.3873   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.6455    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    2.1024    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    2.8937    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.8796   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    1.0026   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.0461   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -0.1846    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    0.1444    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497    0.2669    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -1.3584    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -1.9175   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -2.3987    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -2.2113    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -2.4565    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    0.6994    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    0.8824    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.6463    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.6293   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -2.4044   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1404    0.6681    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -1.4381    2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.0676    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -2.3623    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -1.0376    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.1881   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    2.0078    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    1.0331    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    1.8154   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    0.0429   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5658    1.5741    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877   -1.5413    4.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901    0.2807    4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -0.8578    3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    1.2303    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4469   -2.5364    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    3.1202   -0.8987   -4.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    0.0897   -3.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -0.1458   -2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.6999   -1.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8260    1.4419   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.3449   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307012120323D          

105108  0  0  0  0            999 V2000
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   -0.6647   -2.6433    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.0136    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -1.0247    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -2.5364    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 23 24  1  0  0  0  0
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 20  4  1  0  0  0  0
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 17  6  1  0  0  0  0
 47 19  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
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  4 53  1  6  0  0  0
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 45100  1  0  0  0  0
 45101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009412

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O9/c1-12-44-29-20-30-35(7,8)31(46-24(5)40)16-17-36(30,9)26-15-18-37(10)27(19-32(47-25(6)41)38(37,11)33(26)29)22(3)28(45-23(4)39)14-13-21(2)34(42)43/h13,22,27-32H,12,14-20H2,1-11H3,(H,42,43)/b21-13+/t22-,27+,28-,29+,30-,31+,32-,36+,37+,38-/m0/s1

> <INCHI_KEY>
AECSEKNULZXYNZ-AHVORFFJSA-N

> <FORMULA>
C38H58O9

> <MOLECULAR_WEIGHT>
658.873

> <EXACT_MASS>
658.408083448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.55359729196071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
5.451288878333333

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416203712047983

> <JCHEM_PKA_STRONGEST_BASIC>
-4.170258144718189

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
177.83970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    3.1202   -0.8987   -4.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    0.0897   -3.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -0.1458   -2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.6999   -1.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8260    1.4419   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.3449   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1075    0.7975    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2020    2.1412    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    0.9302   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.2930    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2138   -0.3618    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -0.2901    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -0.3543    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -0.1609    2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.6472    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -1.7599    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -0.4292    0.9811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0310    0.1895    2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.6721    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -0.1566   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -0.4643   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4376   -1.8185   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.5723   -1.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3221    0.4620   -2.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    1.4116   -3.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.1551   -5.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.5579   -3.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.5573   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.5029    0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4581   -0.2632    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3889   -1.3735    2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.0791    1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3606    1.0706    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    0.9975    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579    0.8985   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434    0.8554   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9202    0.8274   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000    0.7331   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6946   -0.8773    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -0.7234    3.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9641   -1.7971    1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4968    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7117    0.7064    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -1.7291    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -1.5583    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.9170   -4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -0.8377   -5.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.7307   -4.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    1.1188   -3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.2712   -3.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    1.4016   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    1.9247    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    2.1460   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.3873   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.6455    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    2.1024    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    2.8937    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.8796   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    1.0026   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.0461   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -0.1846    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    0.1444    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497    0.2669    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -1.3584    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -1.9175   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -2.3987    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -2.2113    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -2.4565    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    0.6994    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    0.8824    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.6463    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  7 10  1  0
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 15 16  1  0
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 21 22  1  6
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 23 24  1  0
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 46 47  1  0
 20  4  1  0
 44 21  1  0
 17  6  1  0
 47 19  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  4 53  1  6
  5 54  1  0
  5 55  1  0
  6 56  1  6
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  1
 13 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 22 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  6
 26 78  1  0
 26 79  1  0
 26 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  6
 30 84  1  1
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  6
 33 89  1  0
 33 90  1  0
 34 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 39 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.120  -0.899  -4.407  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.243   0.090  -3.624  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.482  -0.146  -2.293  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.747   0.700  -1.433  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.826   1.442  -0.623  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.730   0.345  -0.100  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.107   0.798   0.218  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.202   2.141   0.875  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.850   0.930  -1.126  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.843  -0.293   0.956  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.214  -0.362   0.528  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.272  -0.290   1.435  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.692  -0.354   1.055  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.937  -0.161   2.660  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.238  -1.647   0.658  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.806  -1.760   1.085  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.052  -0.429   0.981  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.031   0.190   2.331  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.610  -0.672   0.606  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.024  -0.157  -0.459  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.408  -0.464  -0.694  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.438  -1.819  -1.363  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.179   0.572  -1.377  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.322   0.462  -2.771  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.145   1.412  -3.719  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.327   1.155  -5.187  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.818   2.558  -3.396  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.583   0.557  -0.720  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.544  -0.503   0.321  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.458  -0.263   1.446  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.389  -1.373   2.506  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.889  -0.079   1.141  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.361   1.071   0.314  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.891   0.998   0.228  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.458   0.899  -0.932  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.643   0.855  -2.168  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.920   0.827  -1.042  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.500   0.733  -2.130  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.692   0.868   0.120  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.688  -0.009   2.344  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.695  -0.877   2.654  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.458  -0.723   3.917  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.964  -1.797   1.866  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.070  -0.497   0.693  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.712   0.706   1.492  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.557  -1.729   1.326  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.925  -1.558   1.575  0.00  0.00           C+0
HETATM   48  H   UNK     0       2.809  -1.917  -4.104  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.866  -0.838  -5.506  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.188  -0.731  -4.213  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.378   1.119  -3.963  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.192  -0.271  -3.828  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.108   1.402  -1.942  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.311   1.925   0.212  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.378   2.146  -1.276  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.838  -0.387  -0.959  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.200   2.646   0.998  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.766   2.102   1.845  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.789   2.894   0.268  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.610   1.880  -1.623  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.933   1.003  -0.834  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.705   0.046  -1.746  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.883  -0.185   2.037  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.906   0.144   0.090  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.250   0.267   1.816  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.139  -1.358   1.127  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.421  -1.918  -0.395  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.814  -2.399   1.269  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.697  -2.211   2.092  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.310  -2.457   0.371  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.061   0.699   2.535  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.840   0.882   2.574  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.116  -0.646   3.088  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.214  -1.629  -2.444  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.429  -2.404  -0.998  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.335  -2.404  -1.205  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.803   1.579  -1.157  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.391   0.729  -5.620  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.114   0.391  -5.371  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.645   2.056  -5.733  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.817   1.542  -0.302  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.316   0.344  -1.534  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.770  -1.523  -0.108  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.140   0.668   2.023  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.417  -1.438   2.981  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.752  -1.068   3.357  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.226  -2.362   2.086  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.325  -1.038   0.650  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.005   1.188  -0.683  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.188   2.008   0.905  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.413   1.033   1.148  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.079   1.815  -2.298  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.890   0.043  -2.119  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.288   0.746  -3.065  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.566   1.574   0.831  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.188  -1.541   4.630  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.290   0.281   4.373  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.537  -0.858   3.670  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.222   1.230   1.122  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.628   0.441   2.567  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.473   1.533   1.442  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.665  -2.643   0.695  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.975  -2.014   2.302  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.002  -1.025   2.570  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.447  -2.536   1.616  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   20   53                                             
CONECT    5    4    6   54   55                                             
CONECT    6    5    7   17   56                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   60   61   62                                             
CONECT   10    7   11   15   63                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   64   65   66                                             
CONECT   14   12                                                            
CONECT   15   10   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   19    6                                             
CONECT   18   17   71   72   73                                             
CONECT   19   17   20   47                                                  
CONECT   20   19   21    4                                                  
CONECT   21   20   22   23   44                                             
CONECT   22   21   74   75   76                                             
CONECT   23   21   24   28   77                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   78   79   80                                             
CONECT   27   25                                                            
CONECT   28   23   29   81   82                                             
CONECT   29   28   30   44   83                                             
CONECT   30   29   31   32   84                                             
CONECT   31   30   85   86   87                                             
CONECT   32   30   33   40   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   91                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   92   93   94                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   95                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   96   97   98                                             
CONECT   43   41                                                            
CONECT   44   29   45   46   21                                             
CONECT   45   44   99  100  101                                             
CONECT   46   44   47  102  103                                             
CONECT   47   46   19  104  105                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   39                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  216    0
END

RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    3.1202   -0.8987   -4.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    0.0897   -3.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -0.1458   -2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.6999   -1.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8260    1.4419   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.3449   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1075    0.7975    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2020    2.1412    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    0.9302   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.2930    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2138   -0.3618    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -0.2901    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -0.3543    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -0.1609    2.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.6472    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -1.7599    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -0.4292    0.9811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0310    0.1895    2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.6721    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -0.1566   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -0.4643   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4376   -1.8185   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.5723   -1.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3221    0.4620   -2.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    1.4116   -3.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.1551   -5.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.5579   -3.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.5573   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.5029    0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4581   -0.2632    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3889   -1.3735    2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.0791    1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3606    1.0706    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    0.9975    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579    0.8985   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434    0.8554   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9202    0.8274   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000    0.7331   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6919    0.8678    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -0.0088    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946   -0.8773    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -0.7234    3.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9641   -1.7971    1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4968    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7117    0.7064    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -1.7291    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -1.5583    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.9170   -4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -0.8377   -5.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.7307   -4.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    1.1188   -3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.2712   -3.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    1.4016   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    1.9247    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    2.1460   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.3873   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.6455    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    2.1024    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1165   -0.6463    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.6293   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -2.4044   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -2.4043   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.5787   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.7288   -5.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    0.3905   -5.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    2.0560   -5.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.5423   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.3436   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.5225   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.6681    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -1.4381    2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.0676    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -2.3623    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -1.0376    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.1881   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    2.0078    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    1.0331    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    1.8154   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    0.0429   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    0.7464   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    1.5741    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877   -1.5413    4.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901    0.2807    4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -0.8578    3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    1.2303    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4406    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    1.5330    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -2.6433    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.0136    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -1.0247    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -2.5364    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7-O-Ethylganoderate O	Generator
7-O-Ethyl ganoderic acid O	MeSH
(2E,6S)-5-(Acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₈H₅₈O₉

Average Mass

658.8730 Da

Monoisotopic Mass

658.40808 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[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

CCO[C@@H]1C[C@H]2C(C)(C)[C@@H](CC[C@]2(C)C2=C1[C@]1(C)[C@H](C[C@H]([C@H](C)C(C\C=C(/C)C(O)=O)OC(C)=O)[C@@]1(C)CC2)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C38H58O9/c1-12-44-29-20-30-35(7,8)31(46-24(5)40)16-17-36(30,9)26-15-18-37(10)27(19-32(47-25(6)41)38(37,11)33(26)29)22(3)28(45-23(4)39)14-13-21(2)34(42)43/h13,22,27-32H,12,14-20H2,1-11H3,(H,42,43)/b21-13+/t22-,27+,28?,29+,30-,31+,32-,36+,37+,38-/m0/s1

InChI Key

AECSEKNULZXYNZ-AHVORFFJSA-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	20706913

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 ester
Steroid acid
14-alpha-methylsteroid
Steroid
Tetracarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	6.78	ALOGPS
logP	5.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.84 m³·mol⁻¹	ChemAxon
Polarizability	75.55 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

NPA010643

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28647423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46894364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang JL, Li YB, Liu RM, Zhong JJ: A new ganoderic acid from Ganoderma lucidum mycelia. J Asian Nat Prod Res. 2010 Aug;12(8):727-30. doi: 10.1080/10286020.2010.493506. [PubMed:20706913 ]

Showing NP-Card for 7-O-ethyl ganoderic acid O (NP0009412)

MOL for NP0009412 (7-O-ethyl ganoderic acid O)

3D MOL for NP0009412 (7-O-ethyl ganoderic acid O)

3D SDF for NP0009412 (7-O-ethyl ganoderic acid O)

3D-SDF for NP0009412 (7-O-ethyl ganoderic acid O)

PDB for NP0009412 (7-O-ethyl ganoderic acid O)

3D PDB for NP0009412 (7-O-ethyl ganoderic acid O)

SMILES for NP0009412 (7-O-ethyl ganoderic acid O)

INCHI for NP0009412 (7-O-ethyl ganoderic acid O)

Structure for NP0009412 (7-O-ethyl ganoderic acid O)

3D Structure for NP0009412 (7-O-ethyl ganoderic acid O)