NP-MRD: Showing NP-Card for gardenoin A (NP0035022)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:35:08 UTC

Updated at

2021-06-30 00:05:46 UTC

NP-MRD ID

NP0035022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gardenoin A

Provided By

JEOL Database JEOL Logo

Description

Gardenoin A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. gardenoin A is found in Gardenia tubifera. gardenoin A was first documented in 2010 (Nuanyai, T., et al.). Based on a literature review very few articles have been published on gardenoin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120353D          

 75 80  0  0  0  0            999 V2000
   -5.4336   -0.2163    6.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.5755    5.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9601    4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -2.9471    5.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.9392    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.5796    2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4134   -0.4389    1.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8306    2.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9306   -0.8781    1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0321    0.3688    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -2.1101    0.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4213   -2.3248   -0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3632   -1.4255    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7710   -2.0596    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6985   -1.1883    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -2.4209   -0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7573   -1.2570   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.4068   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    0.5117   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.6218   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.1418   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.9273   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.0904    1.7847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -2.2909    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.1832    2.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3336    0.8883    3.2482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6170    0.0710    3.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8542   -0.4935    4.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7615    0.6193    4.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5978    1.9631    5.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8780    3.1683    4.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5632    4.4575    4.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.6120    6.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    5.5143    4.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2721    4.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9174   -0.9471    6.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.8064    6.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -0.3225    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5981    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0889    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.8540    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.4240   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.3157    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3406   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -1.9811   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.9999    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -3.3865   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.0540   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.4917   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -3.0139    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.1799    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.5768    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.1529    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -3.1492   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -2.9356   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -0.4431   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    2.0011   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    1.2794   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.4547   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.5197   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.4124    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -3.2422    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.1642    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0426    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.9090    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.7973    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    1.2499    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.2785    5.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.5087    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.0528    5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    1.9885    5.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    3.1174    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    3.2002    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    6.2827    4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    1.2051    3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 35  1  0  0  0  0
  2  1  2  3  0  0  0
  7  8  1  0  0  0  0
  3  4  2  0  0  0  0
 27  8  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  0  0  0  0
  8 41  1  1  0  0  0
 29 35  1  0  0  0  0
 23 24  1  1  0  0  0
 29 27  1  0  0  0  0
 13 14  1  0  0  0  0
 35  2  1  0  0  0  0
 14 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
 23  9  1  0  0  0  0
  6  7  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 27 26  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 23 25  1  0  0  0  0
 29 30  1  1  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
  9 11  1  0  0  0  0
 31 32  1  0  0  0  0
 11 12  1  0  0  0  0
 32 34  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  2  0  0  0  0
 13 23  1  0  0  0  0
 19 20  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  6 38  1  6  0  0  0
 35 75  1  6  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  6  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 14 50  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 21 60  1  0  0  0  0
 18 56  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 34 74  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -5.4336   -0.2163    6.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.5755    5.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9601    4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -2.9471    5.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.9392    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.5796    2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4134   -0.4389    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8306    2.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9306   -0.8781    1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0321    0.3688    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -2.1101    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -2.3248   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.4255    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7710   -2.0596    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6985   -1.1883    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -2.4209   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.2570   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.4068   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    0.5117   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.6218   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.1418   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.9273   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.0904    1.7847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -2.2909    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.1832    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.8883    3.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.0710    3.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8542   -0.4935    4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.6193    4.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5978    1.9631    5.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    3.1683    4.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    4.4575    4.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.6120    6.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    5.5143    4.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2721    4.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9174   -0.9471    6.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.8064    6.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -0.3225    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5981    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0889    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.8540    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.4240   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.3157    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3406   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -1.9811   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.9999    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -3.3865   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.0540   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.4917   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -3.0139    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.1799    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.5768    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.1529    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -3.1492   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -2.9356   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -0.4431   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    2.0011   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    1.2794   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.4547   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.5197   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.4124    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -3.2422    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.1642    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0426    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.9090    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.7973    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    1.2499    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.2785    5.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.5087    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.0528    5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    1.9885    5.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    3.1174    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    3.2002    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    6.2827    4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    1.2051    3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 35  1  0
  2  1  2  3
  7  8  1  0
  3  4  2  0
 27  8  1  0
 27 28  1  1
 29 28  1  0
  8 41  1  1
 29 35  1  0
 23 24  1  1
 29 27  1  0
 13 14  1  0
 35  2  1  0
 14 16  1  0
  2  3  1  0
 16 17  1  0
 17 22  1  0
  3  5  1  0
  6  5  1  0
 23  9  1  0
  6  7  1  0
 22 21  1  0
 21 19  2  0
 19 18  1  0
 18 17  2  0
 27 26  1  0
 14 15  1  0
  8  9  1  0
  9 10  1  6
 23 25  1  0
 29 30  1  1
 25 26  1  0
 30 31  1  0
  9 11  1  0
 31 32  1  0
 11 12  1  0
 32 34  1  0
 12 13  1  0
 32 33  2  0
 13 23  1  0
 19 20  1  0
  7 39  1  0
  7 40  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
  6 38  1  6
 35 75  1  6
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  6
  1 36  1  0
  1 37  1  0
 28 68  1  0
 28 69  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 14 50  1  1
 16 54  1  0
 16 55  1  0
 21 60  1  0
 18 56  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
M  END


  Mrv1652306202120353D          

 75 80  0  0  0  0            999 V2000
   -5.4336   -0.2163    6.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.5755    5.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9601    4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -2.9471    5.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.9392    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.5796    2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4134   -0.4389    1.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8306    2.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9306   -0.8781    1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0321    0.3688    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -2.1101    0.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4213   -2.3248   -0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3632   -1.4255    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7710   -2.0596    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6985   -1.1883    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -2.4209   -0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7573   -1.2570   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.4068   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    0.5117   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.6218   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.1418   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.9273   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.0904    1.7847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -2.2909    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.1832    2.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3336    0.8883    3.2482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6170    0.0710    3.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8542   -0.4935    4.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7615    0.6193    4.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5978    1.9631    5.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8780    3.1683    4.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5632    4.4575    4.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.6120    6.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    5.5143    4.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2721    4.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9174   -0.9471    6.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.8064    6.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -0.3225    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5981    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0889    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.8540    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.4240   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.3157    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3406   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -1.9811   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.9999    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -3.3865   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.0540   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.4917   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -3.0139    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.1799    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.5768    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.1529    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -3.1492   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -2.9356   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -0.4431   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    2.0011   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    1.2794   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.4547   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.5197   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.4124    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -3.2422    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.1642    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0426    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.9090    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.7973    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    1.2499    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.2785    5.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.5087    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.0528    5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    1.9885    5.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    3.1174    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    3.2002    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    6.2827    4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    1.2051    3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 35  1  0  0  0  0
  2  1  2  3  0  0  0
  7  8  1  0  0  0  0
  3  4  2  0  0  0  0
 27  8  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  0  0  0  0
  8 41  1  1  0  0  0
 29 35  1  0  0  0  0
 23 24  1  1  0  0  0
 29 27  1  0  0  0  0
 13 14  1  0  0  0  0
 35  2  1  0  0  0  0
 14 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
 23  9  1  0  0  0  0
  6  7  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 27 26  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 23 25  1  0  0  0  0
 29 30  1  1  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
  9 11  1  0  0  0  0
 31 32  1  0  0  0  0
 11 12  1  0  0  0  0
 32 34  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  2  0  0  0  0
 13 23  1  0  0  0  0
 19 20  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  6 38  1  6  0  0  0
 35 75  1  6  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  6  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 14 50  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 21 60  1  0  0  0  0
 18 56  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 34 74  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]1([H])OC(=O)C(=C([H])[H])[C@@]21[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(=C([H])O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O5/c1-17-12-20(34-15-17)13-18(2)21-6-8-28(5)23-14-22-25(19(3)26(33)35-22)30(9-7-24(31)32)16-29(23,30)11-10-27(21,28)4/h12,15,18,21-23,25H,3,6-11,13-14,16H2,1-2,4-5H3,(H,31,32)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
GHKXTBCFVSTLGB-VVYDSIJPSA-N

> <FORMULA>
C30H40O5

> <MOLECULAR_WEIGHT>
480.645

> <EXACT_MASS>
480.287574388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.388461374134366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.835984513999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.492442290236109

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7170962952372752

> <JCHEM_POLAR_SURFACE_AREA>
76.74

> <JCHEM_REFRACTIVITY>
132.1857

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -5.4336   -0.2163    6.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.5755    5.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9601    4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -2.9471    5.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.9392    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.5796    2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4134   -0.4389    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8306    2.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9306   -0.8781    1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0321    0.3688    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -2.1101    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -2.3248   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.4255    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7710   -2.0596    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6985   -1.1883    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -2.4209   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.2570   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.4068   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    0.5117   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.6218   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.1418   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.9273   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.0904    1.7847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -2.2909    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.1832    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.8883    3.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.0710    3.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8542   -0.4935    4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.6193    4.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5978    1.9631    5.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    3.1683    4.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    4.4575    4.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.6120    6.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    5.5143    4.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2721    4.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9174   -0.9471    6.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.8064    6.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -0.3225    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5981    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0889    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.8540    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.4240   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.3157    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3406   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -1.9811   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.9999    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -3.3865   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.0540   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.4917   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -3.0139    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.1799    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.5768    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.1529    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -3.1492   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -2.9356   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -0.4431   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    2.0011   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    1.2794   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.4547   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.5197   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.4124    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -3.2422    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.1642    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0426    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.9090    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.7973    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    1.2499    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.2785    5.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.5087    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.0528    5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    1.9885    5.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    3.1174    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    3.2002    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    6.2827    4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    1.2051    3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 35  1  0
  2  1  2  3
  7  8  1  0
  3  4  2  0
 27  8  1  0
 27 28  1  1
 29 28  1  0
  8 41  1  1
 29 35  1  0
 23 24  1  1
 29 27  1  0
 13 14  1  0
 35  2  1  0
 14 16  1  0
  2  3  1  0
 16 17  1  0
 17 22  1  0
  3  5  1  0
  6  5  1  0
 23  9  1  0
  6  7  1  0
 22 21  1  0
 21 19  2  0
 19 18  1  0
 18 17  2  0
 27 26  1  0
 14 15  1  0
  8  9  1  0
  9 10  1  6
 23 25  1  0
 29 30  1  1
 25 26  1  0
 30 31  1  0
  9 11  1  0
 31 32  1  0
 11 12  1  0
 32 34  1  0
 12 13  1  0
 32 33  2  0
 13 23  1  0
 19 20  1  0
  7 39  1  0
  7 40  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
  6 38  1  6
 35 75  1  6
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  6
  1 36  1  0
  1 37  1  0
 28 68  1  0
 28 69  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 14 50  1  1
 16 54  1  0
 16 55  1  0
 21 60  1  0
 18 56  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
 20 57  1  0
 20 58  1  0
 20 59  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      -5.434  -0.216   6.228  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.916  -0.576   5.047  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.993  -1.960   4.529  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.338  -2.947   5.151  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.587  -1.939   3.230  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.478  -0.580   2.789  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.413  -0.439   1.710  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.023  -0.831   2.229  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.931  -0.878   1.121  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.032   0.369   0.186  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.014  -2.110   0.200  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.421  -2.325  -0.312  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.363  -1.426   0.540  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.771  -2.060   0.736  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.699  -1.188   1.593  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.467  -2.421  -0.604  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.757  -1.257  -1.484  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.836  -0.407  -1.609  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.516   0.512  -2.647  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.353   1.622  -3.155  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.263   0.142  -3.089  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.800  -0.927  -2.394  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.479  -1.090   1.785  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.534  -2.291   2.779  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.850   0.183   2.558  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.334   0.888   3.248  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.617   0.071   3.418  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.854  -0.494   4.804  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.761   0.619   4.324  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.598   1.963   5.043  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.878   3.168   4.145  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.563   4.457   4.852  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.303   4.612   6.032  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.621   5.514   4.018  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.234   0.272   4.027  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.917  -0.947   6.872  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.380   0.806   6.584  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.449  -0.323   2.342  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.421   0.598   1.355  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.677  -1.089   0.867  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.116  -1.854   2.617  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.227   0.424  -0.552  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.034   1.316   0.726  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.959   0.341  -0.400  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.716  -1.981  -0.632  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.347  -3.000   0.747  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.679  -3.386  -0.226  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.493  -2.054  -1.371  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.529  -0.492  -0.011  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.649  -3.014   1.264  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.384  -1.180   2.639  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.723  -1.577   1.581  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.723  -0.153   1.238  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.862  -3.149  -1.157  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.412  -2.936  -0.384  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.742  -0.443  -1.020  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.018   2.001  -2.372  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.970   1.279  -3.992  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.733   2.455  -3.502  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.599   0.520  -3.854  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.537  -2.412   3.199  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.270  -3.242   2.308  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.126  -2.164   3.638  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.601  -0.043   3.324  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.334   0.909   1.892  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.573   1.797   2.689  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.029   1.250   4.218  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.132  -0.279   5.588  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.228  -1.509   4.892  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.592   2.053   5.471  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.275   1.988   5.906  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.272   3.117   3.236  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.932   3.200   3.851  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.408   6.283   4.589  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.792   1.205   3.890  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1   35    3                                                  
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6   35    5    7   38                                             
CONECT    7    8    6   39   40                                             
CONECT    8    7   27   41    9                                             
CONECT    9   23    8   10   11                                             
CONECT   10    9   42   43   44                                             
CONECT   11    9   12   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   14   12   23   49                                             
CONECT   14   13   16   15   50                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   17   54   55                                             
CONECT   17   16   22   18                                                  
CONECT   18   19   17   56                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   57   58   59                                             
CONECT   21   22   19   60                                                  
CONECT   22   17   21                                                       
CONECT   23   24    9   25   13                                             
CONECT   24   23   61   62   63                                             
CONECT   25   23   26   64   65                                             
CONECT   26   27   25   66   67                                             
CONECT   27    8   28   29   26                                             
CONECT   28   27   29   68   69                                             
CONECT   29   28   35   27   30                                             
CONECT   30   29   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   74                                                       
CONECT   35    6   29    2   75                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -5.4336   -0.2163    6.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.5755    5.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931   -1.9601    4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -2.9471    5.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.9392    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.5796    2.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4134   -0.4389    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -0.8306    2.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9306   -0.8781    1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0321    0.3688    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -2.1101    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -2.3248   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.4255    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7710   -2.0596    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6985   -1.1883    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -2.4209   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.2570   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.4068   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    0.5117   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.6218   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.1418   -3.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.9273   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.0904    1.7847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5335   -2.2909    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.1832    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.8883    3.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.0710    3.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8542   -0.4935    4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.6193    4.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5978    1.9631    5.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    3.1683    4.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    4.4575    4.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.6120    6.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    5.5143    4.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2721    4.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9174   -0.9471    6.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.8064    6.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -0.3225    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.5981    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0889    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.8540    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.4240   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.3157    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3406   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -1.9811   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.9999    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -3.3865   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.0540   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.4917   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -3.0139    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.1799    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.5768    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.1529    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -3.1492   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -2.9356   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -0.4431   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    2.0011   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    1.2794   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.4547   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.5197   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.4124    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -3.2422    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.1642    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0426    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.9090    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.7973    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    1.2499    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.2785    5.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -1.5087    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.0528    5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    1.9885    5.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    3.1174    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    3.2002    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    6.2827    4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    1.2051    3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 35  1  0
  2  1  2  3
  7  8  1  0
  3  4  2  0
 27  8  1  0
 27 28  1  1
 29 28  1  0
  8 41  1  1
 29 35  1  0
 23 24  1  1
 29 27  1  0
 13 14  1  0
 35  2  1  0
 14 16  1  0
  2  3  1  0
 16 17  1  0
 17 22  1  0
  3  5  1  0
  6  5  1  0
 23  9  1  0
  6  7  1  0
 22 21  1  0
 21 19  2  0
 19 18  1  0
 18 17  2  0
 27 26  1  0
 14 15  1  0
  8  9  1  0
  9 10  1  6
 23 25  1  0
 29 30  1  1
 25 26  1  0
 30 31  1  0
  9 11  1  0
 31 32  1  0
 11 12  1  0
 32 34  1  0
 12 13  1  0
 32 33  2  0
 13 23  1  0
 19 20  1  0
  7 39  1  0
  7 40  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
  6 38  1  6
 35 75  1  6
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  6
  1 36  1  0
  1 37  1  0
 28 68  1  0
 28 69  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 14 50  1  1
 16 54  1  0
 16 55  1  0
 21 60  1  0
 18 56  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₅

Average Mass

480.6450 Da

Monoisotopic Mass

480.28757 Da

IUPAC Name

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

Traditional Name

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]1([H])OC(=O)C(=C([H])[H])[C@@]21[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(=C([H])O1)C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O5/c1-17-12-20(34-15-17)13-18(2)21-6-8-28(5)23-14-22-25(19(3)26(33)35-22)30(9-7-24(31)32)16-29(23,30)11-10-27(21,28)4/h12,15,18,21-23,25H,3,6-11,13-14,16H2,1-2,4-5H3,(H,31,32)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1

InChI Key

GHKXTBCFVSTLGB-VVYDSIJPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Gardenia tubifera	JEOL database	Nuanyai, T., et al, J. Nat. Prod. 73, 51 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Pinguisane sesquiterpenoid
Naphthofuran
Carbocyclic fatty acid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Furan
Heteroaromatic compound
Oxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.42	ALOGPS
logP	5.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.19 m³·mol⁻¹	ChemAxon
Polarizability	54.39 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24666459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44627501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nuanyai, T., et al. (2010). Nuanyai, T., et al, J. Nat. Prod. 73, 51 (2010). J. Nat. Prod..

Showing NP-Card for gardenoin A (NP0035022)

MOL for NP0035022 (gardenoin A)

3D MOL for NP0035022 (gardenoin A)

3D SDF for NP0035022 (gardenoin A)

3D-SDF for NP0035022 (gardenoin A)

PDB for NP0035022 (gardenoin A)

3D PDB for NP0035022 (gardenoin A)

SMILES for NP0035022 (gardenoin A)

INCHI for NP0035022 (gardenoin A)

Structure for NP0035022 (gardenoin A)

3D Structure for NP0035022 (gardenoin A)