NP-MRD: Showing NP-Card for xyloccensin W (NP0031697)

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Record Information

Version

2.0

Created at

2021-06-19 22:42:30 UTC

Updated at

2021-06-30 00:00:26 UTC

NP-MRD ID

NP0031697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xyloccensin W

Provided By

JEOL Database JEOL Logo

Description

Methyl 2-[(1S,2R,5S,6R,10S,11R,12R,13R,14R,16S)-12-(acetyloxy)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1¹¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-16-yl]acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. xyloccensin W is found in Xylocarpus granatum. xyloccensin W was first documented in 2006 (Wu, J., et al.). Based on a literature review very few articles have been published on methyl 2-[(1S,2R,5S,6R,10S,11R,12R,13R,14R,16S)-12-(acetyloxy)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1¹¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-16-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100423D          

 75 80  0  0  0  0            999 V2000
    4.3389    2.7387    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    2.8735    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.2727   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    3.5252   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    3.4209   -1.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5536    2.2170   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9698    2.6697   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3774    3.7795   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    3.2310    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.4415   -0.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5158    0.4295    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.7280   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8650   -0.6779   -1.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3810   -1.4534   -2.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.6530   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -3.2859   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -3.1619   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.7950   -2.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3359    1.0339   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3150   -3.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.9259   -1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209    0.8370   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.4683   -0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6500    0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1591   -1.9600    1.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2985   -2.1226    1.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3826   -3.5379    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.0412    2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0952   -1.0448    3.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.7593    5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.4323    5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.5539    5.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.3120    4.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.1298    2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.2156    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -0.6973    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.1364    0.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0220    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9760   -3.1658   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    2.4033    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.9868    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    3.7028    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    3.6268   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    4.3307   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    1.9173    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    3.5440   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.9367   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    4.7424   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    4.1219    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.4972    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    3.5137    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.6887   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -0.8715   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -4.2002   -4.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.5406   -4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.6039   -5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    1.1630   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.6851   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.7833   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.0583   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2661   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.6374    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1671    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.7888    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.0333    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -3.7194    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.6696    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -4.3353    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0361    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.4273    5.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.7172    6.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.3928    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -3.1591    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.9524    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -3.4681   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0  0  0  0
 38 37  1  0  0  0  0
 37 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 28  1  0  0  0  0
 10 18  1  0  0  0  0
 28 29  1  0  0  0  0
 23 12  1  0  0  0  0
 26 27  1  1  0  0  0
 18 19  1  0  0  0  0
 38 39  1  6  0  0  0
 12 13  1  0  0  0  0
 19 20  2  0  0  0  0
 24 23  1  0  0  0  0
 29 33  2  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 30 29  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  2  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 12 38  1  0  0  0  0
  2  1  1  0  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
 26 38  1  0  0  0  0
 23 61  1  6  0  0  0
  6  7  1  0  0  0  0
  7  9  1  1  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 18 13  1  0  0  0  0
  6 21  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  6  0  0  0
 14 15  1  0  0  0  0
  7 10  1  0  0  0  0
 15 16  1  0  0  0  0
 21 23  1  0  0  0  0
 15 17  2  0  0  0  0
 21 19  1  0  0  0  0
  6 45  1  1  0  0  0
 10 52  1  1  0  0  0
 18 57  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 13 53  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 28 69  1  6  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 39 75  1  0  0  0  0
 33 72  1  0  0  0  0
 31 71  1  0  0  0  0
 30 70  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    4.3389    2.7387    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    2.8735    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.2727   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    3.5252   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    3.4209   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    2.2170   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9698    2.6697   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3774    3.7795   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    3.2310    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.4415   -0.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5158    0.4295    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.7280   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8650   -0.6779   -1.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3810   -1.4534   -2.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.6530   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -3.2859   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -3.1619   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.7950   -2.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3359    1.0339   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3150   -3.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.9259   -1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209    0.8370   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.4683   -0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6500    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -1.9600    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.1226    1.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3826   -3.5379    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.0412    2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0952   -1.0448    3.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.7593    5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.4323    5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.5539    5.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.3120    4.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.1298    2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.2156    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -0.6973    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.1364    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0220    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9760   -3.1658   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    2.4033    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.9868    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    3.7028    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    3.6268   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    4.3307   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    1.9173    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    3.5440   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.9367   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    4.7424   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    4.1219    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.4972    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    3.5137    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.6887   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -0.8715   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -4.2002   -4.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.5406   -4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.6039   -5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    1.1630   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.6851   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.7833   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.0583   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2661   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.6374    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1671    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.7888    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.0333    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -3.7194    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.6696    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -4.3353    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0361    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.4273    5.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.7172    6.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.3928    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -3.1591    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.9524    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -3.4681   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0
 38 37  1  0
 37 35  1  0
 35 34  1  0
 34 28  1  0
 10 18  1  0
 28 29  1  0
 23 12  1  0
 26 27  1  1
 18 19  1  0
 38 39  1  6
 12 13  1  0
 19 20  2  0
 24 23  1  0
 29 33  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 32 33  1  0
 35 36  2  0
  6  5  1  0
  5  3  1  0
 24 25  1  0
  3  2  1  0
 12 38  1  0
  2  1  1  0
 26 25  1  0
  3  4  2  0
 26 38  1  0
 23 61  1  6
  6  7  1  0
  7  9  1  1
  7  8  1  0
 10 11  1  0
 12 11  1  1
 18 13  1  0
  6 21  1  0
 13 14  1  0
 21 22  1  6
 14 15  1  0
  7 10  1  0
 15 16  1  0
 21 23  1  0
 15 17  2  0
 21 19  1  0
  6 45  1  1
 10 52  1  1
 18 57  1  6
  5 43  1  0
  5 44  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 13 53  1  1
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 37 73  1  0
 37 74  1  0
 28 69  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
 39 75  1  0
 33 72  1  0
 31 71  1  0
 30 70  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
M  END


  Mrv1652306202100423D          

 75 80  0  0  0  0            999 V2000
    4.3389    2.7387    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    2.8735    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.2727   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    3.5252   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    3.4209   -1.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5536    2.2170   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9698    2.6697   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3774    3.7795   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    3.2310    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.4415   -0.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5158    0.4295    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.7280   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8650   -0.6779   -1.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3810   -1.4534   -2.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.6530   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -3.2859   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -3.1619   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.7950   -2.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3359    1.0339   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3150   -3.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.9259   -1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209    0.8370   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.4683   -0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6500    0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1591   -1.9600    1.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2985   -2.1226    1.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3826   -3.5379    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.0412    2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0952   -1.0448    3.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.7593    5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.4323    5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.5539    5.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.3120    4.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.1298    2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.2156    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -0.6973    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.1364    0.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0220    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9760   -3.1658   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    2.4033    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.9868    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    3.7028    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    3.6268   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    4.3307   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    1.9173    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    3.5440   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.9367   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    4.7424   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    4.1219    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.4972    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    3.5137    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.6887   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -0.8715   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -4.2002   -4.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.5406   -4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.6039   -5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    1.1630   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.6851   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.7833   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.0583   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2661   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.6374    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1671    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.7888    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.0333    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -3.7194    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.6696    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -4.3353    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0361    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.4273    5.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.7172    6.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.3928    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -3.1591    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.9524    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -3.4681   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0  0  0  0
 38 37  1  0  0  0  0
 37 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 28  1  0  0  0  0
 10 18  1  0  0  0  0
 28 29  1  0  0  0  0
 23 12  1  0  0  0  0
 26 27  1  1  0  0  0
 18 19  1  0  0  0  0
 38 39  1  6  0  0  0
 12 13  1  0  0  0  0
 19 20  2  0  0  0  0
 24 23  1  0  0  0  0
 29 33  2  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 30 29  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  2  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 12 38  1  0  0  0  0
  2  1  1  0  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
 26 38  1  0  0  0  0
 23 61  1  6  0  0  0
  6  7  1  0  0  0  0
  7  9  1  1  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 18 13  1  0  0  0  0
  6 21  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  6  0  0  0
 14 15  1  0  0  0  0
  7 10  1  0  0  0  0
 15 16  1  0  0  0  0
 21 23  1  0  0  0  0
 15 17  2  0  0  0  0
 21 19  1  0  0  0  0
  6 45  1  1  0  0  0
 10 52  1  1  0  0  0
 18 57  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 13 53  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 28 69  1  6  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 39 75  1  0  0  0  0
 33 72  1  0  0  0  0
 31 71  1  0  0  0  0
 30 70  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@]22O[C@]3([H])[C@@]([H])(C(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-14(30)37-24-20-21(33)27(5)16-7-9-26(4)22(15-8-10-36-13-15)38-19(32)12-28(26,34)29(16,24)39-23(20)25(2,3)17(27)11-18(31)35-6/h8,10,13,16-17,20,22-24,34H,7,9,11-12H2,1-6H3/t16-,17+,20-,22+,23-,24-,26+,27-,28+,29-/m1/s1

> <INCHI_KEY>
IKMMHMVDQZYOPF-JSTZNRCYSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.70915066232775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2R,5S,6R,10S,11R,12R,13R,14R,16S)-12-(acetyloxy)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^{11,14}.0^{2,11}.0^{5,10}]octadecan-16-yl]acetate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.241476011333331

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.433460881010845

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.867258734061153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8697885418083375

> <JCHEM_POLAR_SURFACE_AREA>
138.57

> <JCHEM_REFRACTIVITY>
131.60000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2R,5S,6R,10S,11R,12R,13R,14R,16S)-12-(acetyloxy)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^{11,14}.0^{2,11}.0^{5,10}]octadecan-16-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    4.3389    2.7387    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    2.8735    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.2727   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    3.5252   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    3.4209   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    2.2170   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9698    2.6697   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3774    3.7795   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    3.2310    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.4415   -0.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5158    0.4295    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.7280   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8650   -0.6779   -1.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3810   -1.4534   -2.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.6530   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -3.2859   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -3.1619   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.7950   -2.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3359    1.0339   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3150   -3.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.9259   -1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209    0.8370   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.4683   -0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6500    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -1.9600    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.1226    1.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3826   -3.5379    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.0412    2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0952   -1.0448    3.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.7593    5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.4323    5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.5539    5.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.3120    4.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.1298    2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.2156    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -0.6973    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.1364    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0220    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9760   -3.1658   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    2.4033    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.9868    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    3.7028    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    3.6268   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    4.3307   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    1.9173    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    3.5440   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.9367   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    4.7424   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    4.1219    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.4972    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    3.5137    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.6887   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -0.8715   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -4.2002   -4.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.5406   -4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.6039   -5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    1.1630   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.6851   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.7833   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.0583   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2661   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.6374    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1671    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.7888    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.0333    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -3.7194    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.6696    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -4.3353    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0361    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.4273    5.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.7172    6.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.3928    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -3.1591    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.9524    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -3.4681   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0
 38 37  1  0
 37 35  1  0
 35 34  1  0
 34 28  1  0
 10 18  1  0
 28 29  1  0
 23 12  1  0
 26 27  1  1
 18 19  1  0
 38 39  1  6
 12 13  1  0
 19 20  2  0
 24 23  1  0
 29 33  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 32 33  1  0
 35 36  2  0
  6  5  1  0
  5  3  1  0
 24 25  1  0
  3  2  1  0
 12 38  1  0
  2  1  1  0
 26 25  1  0
  3  4  2  0
 26 38  1  0
 23 61  1  6
  6  7  1  0
  7  9  1  1
  7  8  1  0
 10 11  1  0
 12 11  1  1
 18 13  1  0
  6 21  1  0
 13 14  1  0
 21 22  1  6
 14 15  1  0
  7 10  1  0
 15 16  1  0
 21 23  1  0
 15 17  2  0
 21 19  1  0
  6 45  1  1
 10 52  1  1
 18 57  1  6
  5 43  1  0
  5 44  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 13 53  1  1
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 37 73  1  0
 37 74  1  0
 28 69  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
 39 75  1  0
 33 72  1  0
 31 71  1  0
 30 70  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 16 54  1  0
 16 55  1  0
 16 56  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       4.339   2.739   1.143  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.000   2.874   0.662  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.915   3.273  -0.636  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.870   3.525  -1.357  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.471   3.421  -1.069  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.554   2.217  -0.726  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.970   2.670  -0.607  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.377   3.780  -1.606  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.214   3.231   0.816  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.882   1.442  -0.824  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.516   0.430   0.144  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.032  -0.728  -0.565  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.865  -0.678  -1.878  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.381  -1.453  -2.980  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.976  -2.653  -3.202  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.431  -3.286  -4.444  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.810  -3.162  -2.465  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.738   0.795  -2.201  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.336   1.034  -2.713  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.117   1.315  -3.887  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.748   0.926  -1.644  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.121   0.837  -2.338  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.483  -0.468  -0.898  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.403  -0.650   0.326  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.159  -1.960   1.060  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.299  -2.123   1.554  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.383  -3.538   2.203  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.716  -1.041   2.599  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.095  -1.045   3.872  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.170  -1.759   5.079  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.832  -1.432   5.960  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.694  -0.554   5.390  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.237  -0.312   4.136  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.115  -1.130   2.940  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.036  -1.216   1.959  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.143  -0.697   2.067  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.705  -2.136   0.821  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.262  -2.022   0.317  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.976  -3.166  -0.512  0.00  0.00           O+0
HETATM   40  H   UNK     0       4.292   2.403   2.183  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.881   1.987   0.561  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.856   3.703   1.112  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.446   3.627  -2.145  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.126   4.331  -0.564  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.841   1.917   0.283  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.100   3.544  -2.637  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.462   3.937  -1.587  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.919   4.742  -1.358  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.606   4.122   1.005  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.970   2.497   1.591  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.265   3.514   0.950  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.933   1.689  -0.632  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.929  -0.872  -1.700  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.990  -4.200  -4.659  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.378  -3.541  -4.297  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.547  -2.604  -5.290  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.457   1.163  -2.937  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.304   1.685  -3.006  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.943   0.783  -1.620  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.182  -0.058  -2.969  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.771  -1.266  -1.600  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.451  -0.637   0.006  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.299   0.167   1.040  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.422  -2.789   0.389  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.863  -2.033   1.898  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.351  -3.719   2.679  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.387  -3.670   2.972  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.218  -4.335   1.470  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.581  -0.036   2.190  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.997  -2.427   5.277  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.058  -1.717   6.978  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.823   0.393   3.561  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.925  -3.159   1.151  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.420  -1.952   0.014  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.809  -3.468  -0.934  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   43   44                                             
CONECT    6    5    7   21   45                                             
CONECT    7    6    9    8   10                                             
CONECT    8    7   46   47   48                                             
CONECT    9    7   49   50   51                                             
CONECT   10   18   11    7   52                                             
CONECT   11   10   12                                                       
CONECT   12   23   13   38   11                                             
CONECT   13   12   18   14   53                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   54   55   56                                             
CONECT   17   15                                                            
CONECT   18   10   19   13   57                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21    6   22   23   19                                             
CONECT   22   21   58   59   60                                             
CONECT   23   12   24   61   21                                             
CONECT   24   23   25   62   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   28   27   25   38                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   34   29   69                                             
CONECT   29   28   33   30                                                  
CONECT   30   31   29   70                                                  
CONECT   31   32   30   71                                                  
CONECT   32   31   33                                                       
CONECT   33   29   32   72                                                  
CONECT   34   35   28                                                       
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38   35   73   74                                             
CONECT   38   37   39   12   26                                             
CONECT   39   38   75                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   39                                                            
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
    4.3389    2.7387    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    2.8735    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.2727   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    3.5252   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    3.4209   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    2.2170   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9698    2.6697   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3774    3.7795   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    3.2310    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.4415   -0.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5158    0.4295    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.7280   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8650   -0.6779   -1.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3810   -1.4534   -2.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.6530   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -3.2859   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -3.1619   -2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.7950   -2.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3359    1.0339   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.3150   -3.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.9259   -1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209    0.8370   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.4683   -0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6500    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -1.9600    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.1226    1.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3826   -3.5379    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.0412    2.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0952   -1.0448    3.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.7593    5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.4323    5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.5539    5.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.3120    4.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.1298    2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.2156    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -0.6973    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.1364    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0220    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9760   -3.1658   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    2.4033    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.9868    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4459    3.6268   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8413    1.9173    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4625    3.9367   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    4.7424   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    4.1219    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.4972    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    3.5137    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.6887   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -0.8715   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -4.2002   -4.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.5406   -4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.6039   -5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    1.1630   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.6851   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.7833   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.0583   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2661   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.6374    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1671    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -2.7888    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.0333    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -3.7194    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.6696    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -4.3353    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.0361    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.4273    5.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.7172    6.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.3928    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -3.1591    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -1.9524    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -3.4681   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0
 38 37  1  0
 37 35  1  0
 35 34  1  0
 34 28  1  0
 10 18  1  0
 28 29  1  0
 23 12  1  0
 26 27  1  1
 18 19  1  0
 38 39  1  6
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 24 23  1  0
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  9 51  1  0
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 16 56  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1S,2R,5S,6R,10S,11R,12R,13R,14R,16S)-12-(acetyloxy)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1,.0,.0,]octadecan-16-yl]acetic acid	Generator

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

methyl 2-[(1S,2R,5S,6R,10S,11R,12R,13R,14R,16S)-12-(acetyloxy)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^{11,14}.0^{2,11}.0^{5,10}]octadecan-16-yl]acetate

Traditional Name

methyl [(1S,2R,5S,6R,10S,11R,12R,13R,14R,16S)-12-(acetyloxy)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^{11,14}.0^{2,11}.0^{5,10}]octadecan-16-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])([H])C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@]22O[C@]3([H])[C@@]([H])(C(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O10/c1-14(30)37-24-20-21(33)27(5)16-7-9-26(4)22(15-8-10-36-13-15)38-19(32)12-28(26,34)29(16,24)39-23(20)25(2,3)17(27)11-18(31)35-6/h8,10,13,16-17,20,22-24,34H,7,9,11-12H2,1-6H3/t16-,17+,20-,22+,23-,24-,26+,27-,28+,29-/m1/s1

InChI Key

IKMMHMVDQZYOPF-JSTZNRCYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus granatum	JEOL database	Wu, J., et al, Magn. Reson. Chem. 44, 87 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Pyran
Cyclic alcohol
Furan
Heteroaromatic compound
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
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	2.72	ALOGPS
logP	2.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.6 m³·mol⁻¹	ChemAxon
Polarizability	54.71 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

10181814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21574144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, J., et al. (2006). Wu, J., et al, Magn. Reson. Chem. 44, 87 (2006). Mag. Reson. Chem..

Showing NP-Card for xyloccensin W (NP0031697)

MOL for NP0031697 (xyloccensin W)

3D MOL for NP0031697 (xyloccensin W)

3D SDF for NP0031697 (xyloccensin W)

3D-SDF for NP0031697 (xyloccensin W)

PDB for NP0031697 (xyloccensin W)

3D PDB for NP0031697 (xyloccensin W)

SMILES for NP0031697 (xyloccensin W)

INCHI for NP0031697 (xyloccensin W)

Structure for NP0031697 (xyloccensin W)

3D Structure for NP0031697 (xyloccensin W)