NP-MRD: Showing NP-Card for 7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester (NP0005423)

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Record Information

Version

1.0

Created at

2020-12-09 02:40:03 UTC

Updated at

2021-07-15 16:51:57 UTC

NP-MRD ID

NP0005423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester

Provided By

NPAtlas

Description

7Beta-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester is found in Ganoderma applanatum. It was first documented in 2004 (PMID: 15270562). Based on a literature review very few articles have been published on 7beta-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

 80 83  0  0  0  0            999 V2000
    9.7427    2.1166   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920    0.9824   -0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6126    2.1264    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -0.1187    0.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2926   -1.7534    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -1.1896    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -5.8863    2.5342    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5448    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -1.4821   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -0.1949   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -0.0262   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608   -1.1026    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196    0.6160    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.3194    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -0.9583    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.1265   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -1.5776   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.4418   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -3.0093   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 20 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 24 13  1  0
 35 26  1  0
 24 17  1  0
 37 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  1
 36 77  1  0
 36 78  1  0
 37 79  1  1
 38 80  1  0
M  END


  Mrv1652307012118023D          

 80 83  0  0  0  0            999 V2000
    9.7427    2.1166   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920    0.9824   -0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    1.0288    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    2.1264    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -0.1187    0.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7106   -1.2757    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    0.2338    1.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8377   -0.8676    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -1.7534    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -1.1896    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.5476    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.7048   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.1218   -0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2812   -1.3565   -1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128   -1.1589   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.9767   -3.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -1.2558   -0.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5389   -2.6948   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.8228   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    0.2148    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.6041    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.4864    2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -0.0872    1.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2737   -0.3067    0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2097    0.9706   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    0.9033    0.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5934    1.6680   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.9031    1.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3559    2.4841    1.2816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2419    1.7410    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0245    2.2669   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.2622    0.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0991   -0.3933   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -0.1654    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -0.1833    0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5059   -0.8318   -1.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2123   -1.5904   -1.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8521   -2.0945   -2.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271    3.0322   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175    2.1887   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705    1.9929   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -0.4321   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -1.0056    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -2.2226    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -1.3952    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.2161    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    0.4082    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -2.1462    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.5777    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.8940   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    0.5919   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -2.0849    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -2.3912   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -0.6376   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -2.8385    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -3.1872   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -3.2314   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.0072    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.5203    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.8220   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.7478   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.4913   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    2.6129   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.1031   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    1.8521   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.7491    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.4183    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    2.5342    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5448    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -1.4821   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -0.1949   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -0.0262   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608   -1.1026    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196    0.6160    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.3194    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -0.9583    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.1265   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -1.5776   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.4418   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -3.0093   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 24 13  1  0  0  0  0
 35 26  1  0  0  0  0
 24 17  1  0  0  0  0
 37 19  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 10 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  1  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  1  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C(=O)C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C(=C(/[H])C(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C(=O)[C@]23C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h11,17,19-20,22,33H,9-10,12-15H2,1-8H3/b16-11+/t17-,19-,20+,22+,29+,30-,31+/m0/s1

> <INCHI_KEY>
LPWWIRLWNQPIDU-KOIRHOSXSA-N

> <FORMULA>
C31H42O7

> <MOLECULAR_WEIGHT>
526.67

> <EXACT_MASS>
526.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.703758085256375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,5E)-6-[(2R,7S,9R,11S,14S,15S)-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]-2-methyl-4-oxohept-5-enoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.966969331000002

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.906026795341354

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513876427786979

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0113498185215306

> <JCHEM_POLAR_SURFACE_AREA>
114.81000000000002

> <JCHEM_REFRACTIVITY>
143.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,5E)-6-[(2R,7S,9R,11S,14S,15S)-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]-2-methyl-4-oxohept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    9.7427    2.1166   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920    0.9824   -0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    1.0288    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    2.1264    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -0.1187    0.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7106   -1.2757    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    0.2338    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -0.8676    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -1.7534    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -1.1896    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.5476    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.7048   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.1218   -0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2812   -1.3565   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.1589   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.9767   -3.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -1.2558   -0.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5389   -2.6948   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.8228   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    0.2148    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.6041    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.4864    2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -0.0872    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.3067    0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2097    0.9706   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    0.9033    0.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5934    1.6680   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.9031    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    2.4841    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    1.7410    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0245    2.2669   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.2622    0.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0991   -0.3933   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -0.1654    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -0.1833    0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5059   -0.8318   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -1.5904   -1.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8521   -2.0945   -2.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271    3.0322   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175    2.1887   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705    1.9929   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -0.4321   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -1.0056    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -2.2226    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -1.3952    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.2161    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    0.4082    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -2.1462    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.5777    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.8940   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    0.5919   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -2.0849    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -2.3912   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -0.6376   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -2.8385    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -3.1872   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -3.2314   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.0072    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.5203    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.8220   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.7478   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.4913   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    2.6129   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.1031   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    1.8521   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.7491    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.4183    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    2.5342    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5448    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -1.4821   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -0.1949   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -0.0262   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608   -1.1026    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196    0.6160    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.3194    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -0.9583    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.1265   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -1.5776   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.4418   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -3.0093   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 20 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 24 13  1  0
 35 26  1  0
 24 17  1  0
 37 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  1
 36 77  1  0
 36 78  1  0
 37 79  1  1
 38 80  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       9.743   2.117  -0.861  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.892   0.982  -0.710  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.795   1.029   0.136  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.613   2.126   0.747  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.894  -0.119   0.319  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.711  -1.276   0.857  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.763   0.234   1.292  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.838  -0.868   1.506  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.293  -1.753   2.358  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.548  -1.190   0.991  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.792  -0.548   0.114  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.328   0.705  -0.451  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.489  -1.122  -0.227  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.281  -1.357  -1.731  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.213  -1.159  -1.949  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.690  -0.977  -3.032  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.758  -1.256  -0.580  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.539  -2.695  -0.147  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.125  -0.823  -0.350  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.390   0.215   0.467  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.397   0.604   1.473  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.626   1.486   2.305  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.082  -0.087   1.483  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.274  -0.307   0.070  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.210   0.971  -0.702  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.685   0.903   0.300  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.593   1.668  -1.027  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.987   1.903   1.373  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.356   2.484   1.282  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.242   1.741   0.355  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.024   2.267  -0.390  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.128   0.262   0.376  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.099  -0.393  -0.581  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.584  -0.165   1.780  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.734  -0.183   0.211  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.506  -0.832  -1.151  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.212  -1.590  -1.008  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.852  -2.095  -2.235  0.00  0.00           O+0
HETATM   39  H   UNK     0       9.227   3.032  -0.547  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.018   2.189  -1.935  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.671   1.993  -0.259  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.459  -0.432  -0.633  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.106  -1.006   1.846  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.132  -2.223   0.846  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.573  -1.395   0.160  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.379   1.216   1.056  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.327   0.408   2.300  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.091  -2.146   1.394  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.291   1.578   0.190  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.747   0.894  -1.421  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.357   0.592  -0.840  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.355  -2.085   0.292  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.571  -2.391  -1.973  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.859  -0.638  -2.297  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.387  -2.838   0.918  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.543  -3.187  -0.357  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.145  -3.231  -0.823  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.176  -1.007   2.091  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.712   0.520   1.968  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.416   0.822  -1.798  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.905   1.748  -0.255  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.763   1.491  -0.696  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.058   2.613  -0.793  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.895   1.103  -1.714  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.559   1.852  -1.491  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.273   2.749   1.262  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.935   1.418   2.385  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.886   2.534   2.277  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.358   3.545   0.929  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.106  -1.482  -0.323  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.886  -0.195  -1.631  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.119  -0.026  -0.274  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.161  -1.103   1.748  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.220   0.616   2.245  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.715  -0.319   2.443  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.446  -0.958   0.968  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.527  -0.127  -1.976  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.314  -1.578  -1.293  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.486  -2.442  -0.296  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.170  -3.009  -2.327  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   42                                             
CONECT    6    5   43   44   45                                             
CONECT    7    5    8   46   47                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   48                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   49   50   51                                             
CONECT   13   11   14   24   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   24                                             
CONECT   18   17   55   56   57                                             
CONECT   19   17   20   37                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   58   59                                             
CONECT   24   23   25   13   17                                             
CONECT   25   24   60   61   62                                             
CONECT   26   20   27   28   35                                             
CONECT   27   26   63   64   65                                             
CONECT   28   26   29   66   67                                             
CONECT   29   28   30   68   69                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32   70   71   72                                             
CONECT   34   32   73   74   75                                             
CONECT   35   32   36   26   76                                             
CONECT   36   35   37   77   78                                             
CONECT   37   36   38   19   79                                             
CONECT   38   37   80                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    9.7427    2.1166   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920    0.9824   -0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    1.0288    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    2.1264    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -0.1187    0.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7106   -1.2757    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    0.2338    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -0.8676    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -1.7534    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -1.1896    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.5476    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.7048   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.1218   -0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2812   -1.3565   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.1589   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.9767   -3.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -1.2558   -0.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5389   -2.6948   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.8228   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    0.2148    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.6041    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.4864    2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -0.0872    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.3067    0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2097    0.9706   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    0.9033    0.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5934    1.6680   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.9031    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    2.4841    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    1.7410    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0245    2.2669   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.2622    0.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0991   -0.3933   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -0.1654    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -0.1833    0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5059   -0.8318   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -1.5904   -1.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8521   -2.0945   -2.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271    3.0322   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175    2.1887   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705    1.9929   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -0.4321   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -1.0056    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -2.2226    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -1.3952    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.2161    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    0.4082    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -2.1462    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.5777    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.8940   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    0.5919   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -2.0849    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -2.3912   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -0.6376   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -2.8385    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -3.1872   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -3.2314   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.0072    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.5203    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.8220   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.7478   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.4913   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    2.6129   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.1031   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    1.8521   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.7491    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.4183    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    2.5342    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5448    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -1.4821   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -0.1949   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -0.0262   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608   -1.1026    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196    0.6160    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.3194    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -0.9583    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.1265   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -1.5776   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.4418   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -3.0093   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 20 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 24 13  1  0
 35 26  1  0
 24 17  1  0
 37 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
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 27 63  1  0
 27 64  1  0
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 29 68  1  0
 29 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  1
 36 77  1  0
 36 78  1  0
 37 79  1  1
 38 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7b-Hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-Oate methyl ester	Generator
7b-Hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-Oic acid methyl ester	Generator
7beta-Hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-Oate methyl ester	Generator
7Β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-Oate methyl ester	Generator
7Β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-Oic acid methyl ester	Generator
Methyl (5E)-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid	Generator

Chemical Formula

C₃₁H₄₂O₇

Average Mass

526.6700 Da

Monoisotopic Mass

526.29305 Da

IUPAC Name

methyl (2S,5E)-6-[(2R,7S,9R,11S,14S,15S)-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]-2-methyl-4-oxohept-5-enoate

Traditional Name

methyl (2S,5E)-6-[(2R,7S,9R,11S,14S,15S)-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]-2-methyl-4-oxohept-5-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)CC(=O)\C=C(/C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O

InChI Identifier

InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h11,17,19-20,22,33H,9-10,12-15H2,1-8H3/b16-11+/t17?,19-,20+,22+,29+,30-,31+/m0/s1

InChI Key

LPWWIRLWNQPIDU-KOIRHOSXSA-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 applanatum	NPAtlas	15270562

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
23-oxosteroid
3-oxo-5-beta-steroid
7-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
3-oxosteroid
Steroid
Gamma-keto acid
Cyclohexenone
Keto acid
Alpha,beta-unsaturated ketone
Methyl ester
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
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	3.53	ALOGPS
logP	3.97	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	114.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.7 m³·mol⁻¹	ChemAxon
Polarizability	58.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013459

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050754

Chemspider ID

78439766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shim SH, Ryu J, Kim JS, Kang SS, Xu Y, Jung SH, Lee YS, Lee S, Shin KH: New lanostane-type triterpenoids from Ganoderma applanatum. J Nat Prod. 2004 Jul;67(7):1110-3. doi: 10.1021/np030383p. [PubMed:15270562 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for 7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester (NP0005423)

MOL for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

3D MOL for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

3D SDF for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

3D-SDF for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

PDB for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

3D PDB for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

SMILES for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

INCHI for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

Structure for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)

3D Structure for NP0005423 (7β-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester)