NP-MRD: Showing NP-Card for 3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid (NP0240766)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 00:40:14 UTC

Updated at

2022-09-07 00:40:14 UTC

NP-MRD ID

NP0240766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid

Description

3-Oxo-3-{[(1S,2S,7S,9S,10S,12R,13S)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]Hexadecan-9-yl]oxy}propanoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid is found in Sorbus cuspidata. Based on a literature review very few articles have been published on 3-oxo-3-{[(1S,2S,7S,9S,10S,12R,13S)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]Hexadecan-9-yl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202402D          

 34 37  0  0  1  0            999 V2000
   -3.1803   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    0.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4459    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    1.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7498    1.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3344    2.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    3.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    5.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    4.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    1.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8382    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.4702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9102   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.3133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1148   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 29 34  1  1  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    7.6012    1.7744    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    1.8260   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    1.8379    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.5260   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    0.4000   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.8997   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.2587   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -0.4516   -0.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1452    0.2276    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    0.1702   -0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1975    0.9828    0.6599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0145    2.3543    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    3.3309    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    3.0414    2.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    4.7424    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    5.5751    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    5.0525    1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    6.9163    0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.6693    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.8141    0.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2445   -1.2767    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -2.3980    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.1391    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.7880   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -2.7042   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -2.7462   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.3528   -0.6968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3166   -0.5529   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.2672   -0.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2750   -2.0547    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -2.5054    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -1.8708   -0.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5966   -2.7077   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -1.8615   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    2.2174   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    2.2286    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    0.7136    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.7167   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    1.1704    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    1.4931    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    2.8568    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    0.4899   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067   -0.3077   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.0604   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.3228    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -0.1634    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    0.6598   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    0.9533    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    4.7903   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    5.2120    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    7.3302    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    1.1954   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    1.0496    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -1.2042    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -2.5421    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -3.3772    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763   -2.1671    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.0867    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    0.7405    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662   -0.5338    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -2.3928   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352   -0.9480   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -2.4948   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -3.7809   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -3.2252   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -3.4071   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -1.0053   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -0.5994   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    0.5048   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -1.4615    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -2.9369    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -2.3054    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -3.6073    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -3.4451   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -2.0713   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -3.2794   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -2.8977   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.2159   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 32  8  1  0
 29 10  1  0
 34 29  1  0
 27 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 10 47  1  6
 11 48  1  1
 19 52  1  0
 19 53  1  0
 20 54  1  1
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
M  END


  Mrv1652309072202402D          

 34 37  0  0  1  0            999 V2000
   -3.1803   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    0.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4459    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    1.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7498    1.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3344    2.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    3.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    5.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    4.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    1.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8382    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.4702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9102   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.3133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1148   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 29 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0240766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@H]3C(C)(C)CCC[C@]3(C)[C@]22CC[C@@]1(C)C2)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O6/c1-17(2)12-23(31)34-21-13-18-19(33-24(32)15-22(29)30)14-20-25(3,4)8-7-9-27(20,6)28(18)11-10-26(21,5)16-28/h17-21H,7-16H2,1-6H3,(H,29,30)/t18-,19+,20+,21-,26+,27+,28+/m1/s1

> <INCHI_KEY>
KHLDBCBSYZXYCX-NSUAHFFNSA-N

> <FORMULA>
C28H44O6

> <MOLECULAR_WEIGHT>
476.654

> <EXACT_MASS>
476.313789137

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.44677776097845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-{[(1S,2S,7S,9S,10S,12R,13S)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecan-9-yl]oxy}propanoic acid

> <JCHEM_LOGP>
5.643839011000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.233304351619898

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7967801372889625

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
127.32699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(1S,2S,7S,9S,10S,12R,13S)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecan-9-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.936  -2.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.398  -2.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.567  -3.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.691  -0.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.153  -0.668   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.322  -1.965   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.446   0.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.092   0.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.832   2.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.474   2.179   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.266   3.537   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.491   4.867   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.255   6.204   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.795   6.210   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.480   7.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.244   8.871   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.469  10.202   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.784   8.878   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.819   3.556   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.625   2.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.165   2.272   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.857   3.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.597   2.837   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.970   0.959   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.235  -0.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.696  -0.435   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.891   0.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.192  -0.494   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.319   0.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.566  -0.899   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.145  -1.684   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.967  -0.585   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.214  -1.573   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.110   0.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   10   30   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    8   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-3-{[(1S,2S,7S,9S,10S,12R,13S)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0,.0,]hexadecan-9-yl]oxy}propanoate	Generator

Chemical Formula

C₂₈H₄₄O₆

Average Mass

476.6540 Da

Monoisotopic Mass

476.31379 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@H]3C(C)(C)CCC[C@]3(C)[C@]22CC[C@@]1(C)C2)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C28H44O6/c1-17(2)12-23(31)34-21-13-18-19(33-24(32)15-22(29)30)14-20-25(3,4)8-7-9-27(20,6)28(18)11-10-26(21,5)16-28/h17-21H,7-16H2,1-6H3,(H,29,30)/t18-,19+,20+,21-,26+,27+,28+/m1/s1

InChI Key

KHLDBCBSYZXYCX-NSUAHFFNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sorbus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
1,3-dicarbonyl compound
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

162893537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid (NP0240766)

MOL for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

3D MOL for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

3D SDF for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

3D-SDF for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

PDB for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

3D PDB for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

SMILES for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

INCHI for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

Structure for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)

3D Structure for NP0240766 (3-oxo-3-{[(1s,2s,7s,9s,10s,12r,13s)-2,6,6,13-tetramethyl-12-[(3-methylbutanoyl)oxy]tetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecan-9-yl]oxy}propanoic acid)