NP-MRD: Showing NP-Card for (3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone (NP0036899)

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Record Information

Version

2.0

Created at

2021-06-20 19:57:09 UTC

Updated at

2021-06-30 00:08:48 UTC

NP-MRD ID

NP0036899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone

Provided By

JEOL Database JEOL Logo

Description

(3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone is found in Machilus yaoshansis. (3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone was first documented in 2012 (Gan, M., et al.). Based on a literature review very few articles have been published on (20S,23R)-3beta,20beta,23-Trihydroxydammarane-24-ene-21-oic acid 21,23-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121573D          

 82 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.6030   -4.5095    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -3.2563    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -5.4677    3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -5.1472    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.3839    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -4.2456    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.8284    5.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -3.8808    6.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -2.2014    5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.5114    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -1.3693    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -2.1422    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    0.4572    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    0.3254    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.9720   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -1.7520    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.1784    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  0
 28 29  1  0
  9  7  1  0
  7  6  1  0
 29 30  1  0
 17 30  1  0
 24 27  1  0
 18 20  1  0
  6  5  1  0
  5 34  1  0
 34 32  1  0
 32  7  1  0
 18 27  1  0
  5  4  1  0
  4  2  2  3
 17 16  1  0
  2  1  1  0
 30 12  1  0
  2  3  1  0
 14 15  1  0
 32 33  2  0
 15 16  1  0
 24 25  1  1
 22 23  1  0
 14 12  1  0
 24 26  1  0
 21 22  1  0
 18 19  1  6
 21 20  1  0
 30 31  1  6
 22 24  1  0
 14 54  1  6
 18 17  1  0
  7  8  1  6
 27 28  1  0
 27 75  1  1
 12 11  1  0
 17 59  1  1
 11 10  1  0
 12 13  1  1
 10  9  1  0
  9 46  1  6
 23 68  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  1
 20 63  1  0
 20 64  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
  6 43  1  0
  6 44  1  0
  5 42  1  1
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
  8 45  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
M  END


  Mrv1652306202121573D          

 82 86  0  0  0  0            999 V2000
    0.1529    7.7282   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    7.1653   -4.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    8.1728   -5.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    5.8817   -4.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    4.7505   -3.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9909    4.4072   -3.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8834    2.9365   -2.8557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1460    2.3124   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    2.7239   -1.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3848    3.3434   -0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6595    2.2748    0.7052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4498    1.3246    0.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2645    2.0745    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    1.2566   -0.9148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0159    0.4782   -1.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0737   -0.9509   -0.7102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3542   -1.0006    0.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2313   -2.4420    1.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2497   -3.4420    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -3.0081    1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594   -4.2378    2.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3930   -4.0006    3.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7060   -5.2088    4.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -3.4923    3.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0692   -4.6226    3.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -3.0735    5.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.2414    3.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6921   -1.5321    3.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7835   -0.1474    2.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6412   -0.1580    1.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9435   -0.7956    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.5113   -3.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.3967   -4.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    3.5656   -4.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    8.0429   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    8.6007   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    7.0183   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    8.9794   -5.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    8.6075   -5.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    7.7280   -6.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    5.5985   -5.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    4.9399   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    4.5184   -4.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    5.0582   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    1.3890   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    3.2052   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    4.2328    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    3.6651   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    2.7208    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    1.7824    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    1.5153    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.0363    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.3104    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    0.7168   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    0.9885   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.4039   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.4270   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -1.5111   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.4652    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -3.2008   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -4.4635    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -3.4980    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -3.2736    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.2306    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -5.1155    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -4.5095    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -3.2563    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -5.4677    3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -5.1472    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.3839    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -4.2456    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.8284    5.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -3.8808    6.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -2.2014    5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.5114    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -1.3693    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -2.1422    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    0.4572    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    0.3254    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.9720   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -1.7520    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.1784    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  0  0  0  0
 28 29  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 24 27  1  0  0  0  0
 18 20  1  0  0  0  0
  6  5  1  0  0  0  0
  5 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32  7  1  0  0  0  0
 18 27  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  2  3  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 30 12  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 32 33  2  0  0  0  0
 15 16  1  0  0  0  0
 24 25  1  1  0  0  0
 22 23  1  0  0  0  0
 14 12  1  0  0  0  0
 24 26  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  6  0  0  0
 21 20  1  0  0  0  0
 30 31  1  6  0  0  0
 22 24  1  0  0  0  0
 14 54  1  6  0  0  0
 18 17  1  0  0  0  0
  7  8  1  6  0  0  0
 27 28  1  0  0  0  0
 27 75  1  1  0  0  0
 12 11  1  0  0  0  0
 17 59  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  1  0  0  0
 10  9  1  0  0  0  0
  9 46  1  6  0  0  0
 23 68  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  1  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 42  1  1  0  0  0
  4 41  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
  8 45  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]2(O[H])C(=O)O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
UVWSKJGMKBMOEV-JRNCHSHJSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.406346107960736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.627122442666668

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.072378055933635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351217318055498

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
135.10930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.1529    7.7282   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    7.1653   -4.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    8.1728   -5.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    5.8817   -4.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    4.7505   -3.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9909    4.4072   -3.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    2.9365   -2.8557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1460    2.3124   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    2.7239   -1.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3848    3.3434   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    2.2748    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.3246    0.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2645    2.0745    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    1.2566   -0.9148 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6688    4.5184   -4.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9650    1.3890   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5062    2.3104    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    0.7168   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    0.9885   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.4039   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.4270   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -1.5111   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5122   -3.2008   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6030   -4.5095    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -3.2563    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -5.4677    3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -5.1472    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.3839    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -4.2456    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.8284    5.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -3.8808    6.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -2.2014    5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.5114    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -1.3693    4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -2.1422    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    0.4572    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    0.3254    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.9720   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -1.7520    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.1784    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.153   7.728  -2.982  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.150   7.165  -4.343  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.074   8.173  -5.462  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.475   5.882  -4.597  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.563   4.750  -3.615  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.991   4.407  -3.241  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.883   2.937  -2.856  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.146   2.312  -3.051  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.395   2.724  -1.397  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.385   3.343  -0.366  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.660   2.275   0.705  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.450   1.325   0.631  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.265   2.075   1.329  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.275   1.257  -0.915  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.016   0.478  -1.279  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.074  -0.951  -0.710  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.354  -1.001   0.816  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.231  -2.442   1.483  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.250  -3.442   0.887  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.196  -3.008   1.206  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.559  -4.238   2.035  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.393  -4.001   3.532  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.706  -5.209   4.225  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.023  -3.492   3.932  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.069  -4.623   3.859  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.050  -3.074   5.428  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.371  -2.241   3.043  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.692  -1.532   3.409  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.784  -0.147   2.754  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.641  -0.158   1.210  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.943  -0.796   0.644  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.846   2.511  -3.894  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.764   1.397  -4.388  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.049   3.566  -4.234  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.200   8.043  -2.929  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.480   8.601  -2.787  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.028   7.018  -2.171  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.796   8.979  -5.295  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.930   8.607  -5.512  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.293   7.728  -6.438  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.690   5.598  -5.628  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.055   4.940  -2.733  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.669   4.518  -4.099  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.381   5.058  -2.452  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.965   1.389  -3.316  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.417   3.205  -1.282  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.931   4.233   0.088  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.332   3.665  -0.812  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.798   2.721   1.696  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.598   1.782   0.439  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.672   1.515   1.325  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.034   3.036   0.862  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.506   2.310   2.371  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.122   0.717  -1.353  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.882   0.989  -0.912  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.099   0.404  -2.361  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.885  -1.427  -0.938  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.835  -1.511  -1.262  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.496  -0.465   1.257  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.512  -3.201  -0.146  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.863  -4.463   0.845  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.176  -3.498   1.460  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.303  -3.274   0.147  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.945  -2.231   1.408  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.983  -5.115   1.723  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.603  -4.510   1.829  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.137  -3.256   3.845  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.609  -5.468   3.973  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.061  -5.147   2.903  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.882  -5.384   4.626  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.082  -4.246   4.032  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.938  -2.828   5.832  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.450  -3.881   6.052  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.699  -2.201   5.564  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.414  -1.511   3.304  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.752  -1.369   4.490  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.562  -2.142   3.153  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.993   0.457   3.209  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.731   0.325   3.042  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.905  -0.972  -0.433  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.184  -1.752   1.104  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.821  -0.178   0.852  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    6   34    4   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    9    6   32    8                                             
CONECT    8    7   45                                                       
CONECT    9   14    7   10   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   30   14   11   13                                             
CONECT   13   12   51   52   53                                             
CONECT   14    9   15   12   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   30   16   18   59                                             
CONECT   18   20   27   19   17                                             
CONECT   19   18   60   61   62                                             
CONECT   20   18   21   63   64                                             
CONECT   21   22   20   65   66                                             
CONECT   22   23   21   24   67                                             
CONECT   23   22   68                                                       
CONECT   24   27   25   26   22                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   72   73   74                                             
CONECT   27   24   18   28   75                                             
CONECT   28   29   27   76   77                                             
CONECT   29   28   30   78   79                                             
CONECT   30   29   17   12   31                                             
CONECT   31   30   80   81   82                                             
CONECT   32   34    7   33                                                  
CONECT   33   32                                                            
CONECT   34    5   32                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    0.1529    7.7282   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    7.1653   -4.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4745    5.8817   -4.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4498    1.3246    0.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2645    2.0745    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1374   -3.2563    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 53  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(20S,23R)-3b,20b,23-Trihydroxydammarane-24-ene-21-Oate 21,23-lactone	Generator
(20S,23R)-3b,20b,23-Trihydroxydammarane-24-ene-21-Oic acid 21,23-lactone	Generator
(20S,23R)-3beta,20beta,23-Trihydroxydammarane-24-ene-21-Oate 21,23-lactone	Generator
(20S,23R)-3Β,20β,23-trihydroxydammarane-24-ene-21-Oate 21,23-lactone	Generator
(20S,23R)-3Β,20β,23-trihydroxydammarane-24-ene-21-Oic acid 21,23-lactone	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(3S,5R)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one

Traditional Name

(3S,5R)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]2(O[H])C(=O)O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29+,30-/m0/s1

InChI Key

UVWSKJGMKBMOEV-JRNCHSHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Machilus yaoshansis	JEOL database	Gan, M., et al, J. Nat. Prod. 75, 1373 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.17	ALOGPS
logP	5.63	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.11 m³·mol⁻¹	ChemAxon
Polarizability	56.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60201375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gan, M., et al. (2012). Gan, M., et al, J. Nat. Prod. 75, 1373 (2012). J. Nat. Prod..

Showing NP-Card for (3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone (NP0036899)

MOL for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

3D MOL for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

3D SDF for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

3D-SDF for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

PDB for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

3D PDB for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

SMILES for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

INCHI for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

Structure for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)

3D Structure for NP0036899 ((3beta,20S,23R)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone)