NP-MRD: Showing NP-Card for Calbistrin E (NP0005832)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:46 UTC

Updated at

2021-07-15 16:53:06 UTC

NP-MRD ID

NP0005832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calbistrin E

Provided By

NPAtlas

Description

(2E,4E,6E,8E,10R,11S)-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-1H,4aH,8H,9H,10H,10aH,10bH-cyclohexa[f]chromen-10-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Calbistrin E is found in Penicillium striatisporum. Calbistrin E was first documented in 2005 (PMID: 15844954). Based on a literature review very few articles have been published on (2E,4E,6E,8E,10R,11S)-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-1H,4aH,8H,9H,10H,10aH,10bH-cyclohexa[f]chromen-10-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

 76 78  0  0  0  0            999 V2000
    7.3242   -1.5015    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -0.3084    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    0.0864    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.5516    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.1008    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.7241   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -1.9478   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.1936   -0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2043   -1.1191    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.1354   -1.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2449    1.1758   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.6631   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    1.8389   -2.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.0096   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.5660   -1.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2024    0.1865   -2.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4984   -1.2948   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1687   -1.5996   -4.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -1.4652   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.6991   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.9556    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.3217    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    0.6966    1.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9542    2.0221    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.7904    3.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.8263    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.0680    2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2821    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.4348    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3903    0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7608   -1.0098    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.4197   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6556    0.4248    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.0451    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.7601    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219    0.3298    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219   -0.7011    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    1.0421    3.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -2.0628   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -1.2117   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -2.1191    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.9867    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4401   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.8066    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -2.3360   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.7018   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -1.7171   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.7734    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.2693    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.7851   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    2.0828   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.4216   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.7544   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.6340   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.6648   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.5561   -3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -1.9307   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -2.1837   -4.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.6795   -4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -2.2701   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -2.2675   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2507   -1.7005    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285   -0.5369    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    2.6067    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    2.7002    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.9561    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    2.3993    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    2.8686    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.8189    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.0718    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -1.0357    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    1.3223   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    1.3023    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756   -0.8420    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    1.6302    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    1.8142    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  2 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 32 15  1  0  0  0  0
 32 20  1  0  0  0  0
 30 23  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  1  0  0  0
  9 49  1  0  0  0  0
 10 50  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  1  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  1  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.3242   -1.5015    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -0.3084    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    0.0864    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.5516    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.1008    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.7241   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -1.9478   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.1936   -0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2043   -1.1191    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.1354   -1.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2449    1.1758   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.6631   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    1.8389   -2.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.0096   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.5660   -1.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2024    0.1865   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -1.2948   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1687   -1.5996   -4.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -1.4652   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.6991   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.9556    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.3217    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    0.6966    1.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9542    2.0221    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.7904    3.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.8263    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.0680    2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2821    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.4348    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3903    0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7608   -1.0098    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.4197   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6556    0.4248    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.0451    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.7601    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219    0.3298    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219   -0.7011    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    1.0421    3.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -2.0628   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -1.2117   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -2.1191    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.9867    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4401   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.8066    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -2.3360   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.7018   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -1.7171   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.7734    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.2693    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.7851   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9639    1.4216   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6278   -1.9307   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -2.1837   -4.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.6795   -4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -2.2701   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -2.2675   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2507   -1.7005    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285   -0.5369    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    2.6067    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    2.7002    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.9561    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    2.3993    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    2.8686    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.8189    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.0718    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -1.0357    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    1.3223   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    1.3023    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756   -0.8420    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    1.6302    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    1.8142    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
  2 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 32 15  1  0
 32 20  1  0
 30 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  1
 33 73  1  0
 34 74  1  0
 35 75  1  0
 38 76  1  0
M  END


  Mrv1652307012118053D          

 76 78  0  0  0  0            999 V2000
    7.3242   -1.5015    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -0.3084    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    0.0864    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.5516    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.1008    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.7241   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -1.9478   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.1936   -0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2043   -1.1191    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.1354   -1.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2449    1.1758   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.6631   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    1.8389   -2.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.0096   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.5660   -1.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2024    0.1865   -2.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4984   -1.2948   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1687   -1.5996   -4.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -1.4652   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.6991   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.9556    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.3217    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    0.6966    1.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9542    2.0221    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.7904    3.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.8263    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.0680    2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2821    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.4348    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3903    0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7608   -1.0098    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.4197   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6556    0.4248    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.0451    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.7601    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219    0.3298    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219   -0.7011    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    1.0421    3.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -2.0628   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -1.2117   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -2.1191    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.9867    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4401   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.8066    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -2.3360   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.7018   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -1.7171   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.7734    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.2693    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.7851   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    2.0828   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.4216   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.7544   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.6340   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.6648   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.5561   -3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -1.9307   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -2.1837   -4.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.6795   -4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -2.2701   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -2.2675   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2507   -1.7005    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285   -0.5369    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    2.6067    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    2.7002    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.9561    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    2.3993    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    2.8686    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.8189    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.0718    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -1.0357    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    1.3223   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    1.3023    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756   -0.8420    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    1.6302    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    1.8142    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  2 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 32 15  1  0  0  0  0
 32 20  1  0  0  0  0
 30 23  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  1  0  0  0
  9 49  1  0  0  0  0
 10 50  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  1  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  1  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])=C2C([H])=C([H])[C@]3(OC([H])=C([H])C(=O)[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O7/c1-19(10-8-12-26(33)34)9-7-11-21(3)28(35)22(4)29(36)38-24-18-20(2)17-23-13-15-30(5)31(6,27(23)24)25(32)14-16-37-30/h7-17,20,22,24,27-28,35H,18H2,1-6H3,(H,33,34)/b9-7+,12-8+,19-10+,21-11+/t20-,22+,24+,27-,28+,30-,31-/m1/s1

> <INCHI_KEY>
XZKXUILQCBAMTL-CNLDLGIASA-N

> <FORMULA>
C31H38O7

> <MOLECULAR_WEIGHT>
522.638

> <EXACT_MASS>
522.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.13085163746179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10R,11S)-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-1H,4aH,8H,9H,10H,10aH,10bH-cyclohexa[f]chromen-10-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.678358376333332

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.101790141952193

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686167046168423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.191676996192986

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
151.4136000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10R,11S)-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-8H,9H,10H,10aH-cyclohexa[f]chromen-10-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.3242   -1.5015    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -0.3084    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    0.0864    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.5516    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.1008    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.7241   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -1.9478   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.1936   -0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2043   -1.1191    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.1354   -1.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2449    1.1758   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.6631   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    1.8389   -2.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.0096   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.5660   -1.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2024    0.1865   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -1.2948   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1687   -1.5996   -4.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -1.4652   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.6991   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.9556    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.3217    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    0.6966    1.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9542    2.0221    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.7904    3.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.8263    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.0680    2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2821    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.4348    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3903    0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7608   -1.0098    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.4197   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6556    0.4248    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.0451    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.7601    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219    0.3298    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219   -0.7011    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    1.0421    3.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -2.0628   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -1.2117   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -2.1191    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.9867    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4401   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.8066    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -2.3360   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.7018   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -1.7171   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.7734    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.2693    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.7851   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    2.0828   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.4216   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.7544   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.6340   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.6648   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.5561   -3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -1.9307   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -2.1837   -4.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.6795   -4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -2.2701   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -2.2675   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2507   -1.7005    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285   -0.5369    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    2.6067    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    2.7002    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.9561    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    2.3993    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    2.8686    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.8189    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.0718    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -1.0357    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    1.3223   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    1.3023    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756   -0.8420    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    1.6302    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    1.8142    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
  2 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 32 15  1  0
 32 20  1  0
 30 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  1
 33 73  1  0
 34 74  1  0
 35 75  1  0
 38 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.324  -1.502   0.257  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.772  -0.308   0.932  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.370   0.086   0.886  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.422  -0.552   0.243  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.033  -0.101   0.239  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.061  -0.724  -0.402  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.401  -1.948  -1.159  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.652  -0.194  -0.353  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.204  -1.119   0.210  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.249   0.135  -1.781  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.245   1.176  -2.279  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.131   0.663  -1.829  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.305   1.839  -2.213  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.280   0.010  -1.496  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.527   0.566  -1.564  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.202   0.187  -2.935  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.498  -1.295  -2.932  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.169  -1.600  -4.254  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.472  -1.465  -1.817  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.457  -0.699  -0.740  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.464  -0.956   0.290  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.478  -0.322   1.437  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.451   0.697   1.735  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.954   2.022   1.214  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.200   0.790   3.117  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.385   1.826   3.547  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.350   2.068   2.719  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.156   1.282   1.503  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.043   1.435   0.975  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.154   0.390   0.937  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.761  -1.010   1.446  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.505   0.420  -0.476  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.656   0.425   1.621  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.050   0.045   1.680  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.937   0.760   2.356  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.322   0.330   2.381  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.722  -0.701   1.784  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.301   1.042   3.075  0.00  0.00           O+0
HETATM   39  H   UNK     0       6.529  -2.063  -0.219  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.147  -1.212  -0.434  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.795  -2.119   1.061  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.068   0.987   1.427  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.654  -1.440  -0.306  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.750   0.807   0.793  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.463  -2.336  -1.644  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.804  -2.702  -0.465  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.113  -1.717  -1.983  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.687   0.773   0.184  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.078  -1.269   1.142  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.293  -0.785  -2.363  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.111   2.083  -1.650  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.964   1.422  -3.308  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.240   0.754  -2.144  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.351   1.634  -1.795  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.193   0.665  -2.990  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.608   0.556  -3.749  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.628  -1.931  -2.842  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.476  -2.184  -4.894  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.499  -0.680  -4.783  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.030  -2.270  -4.022  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.226  -2.268  -1.919  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.251  -1.700   0.127  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.229  -0.537   2.160  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.383   2.607   2.090  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.117   2.700   0.878  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.787   1.956   0.510  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.548   2.399   4.462  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.695   2.869   3.022  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.274  -1.819   0.945  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.654  -1.072   1.406  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.014  -1.036   2.524  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.217   1.322  -0.583  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.319   1.302   2.133  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.376  -0.842   1.161  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.598   1.630   2.858  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.820   1.814   2.652  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   45   46   47                                             
CONECT    8    6    9   10   48                                             
CONECT    9    8   49                                                       
CONECT   10    8   11   12   50                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   32   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   19   57                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   61                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   25   30                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   26                                                       
CONECT   26   25   27   67                                                  
CONECT   27   26   28   68                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   23                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   15   20   72                                             
CONECT   33    2   34   73                                                  
CONECT   34   33   35   74                                                  
CONECT   35   34   36   75                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   76                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
    7.3242   -1.5015    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -0.3084    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    0.0864    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.5516    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.1008    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.7241   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -1.9478   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.1936   -0.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2043   -1.1191    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.1354   -1.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2449    1.1758   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.6631   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    1.8389   -2.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.0096   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.5660   -1.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2024    0.1865   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -1.2948   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1687   -1.5996   -4.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -1.4652   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.6991   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640   -0.9556    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -0.3217    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    0.6966    1.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9542    2.0221    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    0.7904    3.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.8263    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.0680    2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2821    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.4348    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3903    0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7608   -1.0098    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.4197   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6556    0.4248    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503    0.0451    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.7601    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219    0.3298    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219   -0.7011    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010    1.0421    3.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -2.0628   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -1.2117   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -2.1191    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.9867    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.4401   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.8066    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -2.3360   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.7018   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -1.7171   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.7734    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.2693    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.7851   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    2.0828   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.4216   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.7544   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.6340   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.6648   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.5561   -3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -1.9307   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -2.1837   -4.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.6795   -4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -2.2701   -4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -2.2675   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2507   -1.7005    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285   -0.5369    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    2.6067    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    2.7002    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.9561    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    2.3993    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    2.8686    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.8189    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.0718    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -1.0357    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    1.3223   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    1.3023    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756   -0.8420    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    1.6302    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    1.8142    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
  2 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 32 15  1  0
 32 20  1  0
 30 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  1
 33 73  1  0
 34 74  1  0
 35 75  1  0
 38 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E,8E,10R,11S)-12-{[(4ar,8S,10S,10as,10BR)-4a,8,10b-trimethyl-1-oxo-1H,4ah,8H,9H,10H,10ah,10BH-cyclohexa[F]chromen-10-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoate	Generator

Chemical Formula

C₃₁H₃₈O₇

Average Mass

522.6380 Da

Monoisotopic Mass

522.26175 Da

IUPAC Name

(2E,4E,6E,8E,10R,11S)-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-1H,4aH,8H,9H,10H,10aH,10bH-cyclohexa[f]chromen-10-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

Traditional Name

(2E,4E,6E,8E,10R,11S)-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-8H,9H,10H,10aH-cyclohexa[f]chromen-10-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C=C\C(O)=O)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@]3(C)OC=CC(=O)[C@]3(C)[C@@H]12

InChI Identifier

InChI=1S/C31H38O7/c1-19(10-8-12-26(33)34)9-7-11-21(3)28(35)22(4)29(36)38-24-18-20(2)17-23-13-15-30(5)31(6,27(23)24)25(32)14-16-37-30/h7-17,20,22,24,27-28,35H,18H2,1-6H3,(H,33,34)/b9-7+,12-8+,19-10+,21-11+/t20-,22+,24+,27-,28+,30-,31-/m1/s1

InChI Key

XZKXUILQCBAMTL-CNLDLGIASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium striatisporum	NPAtlas	15844954

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Monoterpenoid
Naphthalene
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Dihydropyranone
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Unsaturated fatty acid
Pyran
Vinylogous ester
Carboxylic acid ester
Ketone
Secondary alcohol
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.93	ALOGPS
logP	4.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.41 m³·mol⁻¹	ChemAxon
Polarizability	57.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008528

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9607296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11432422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stewart M, Capon RJ, Lacey E, Tennant S, Gill JH: Calbistrin E and two other new metabolites from an Australian isolate of Penicillium striatisporum. J Nat Prod. 2005 Apr;68(4):581-4. doi: 10.1021/np049614y. [PubMed:15844954 ]

Showing NP-Card for Calbistrin E (NP0005832)

MOL for NP0005832 (Calbistrin E)

3D MOL for NP0005832 (Calbistrin E)

3D SDF for NP0005832 (Calbistrin E)

3D-SDF for NP0005832 (Calbistrin E)

PDB for NP0005832 (Calbistrin E)

3D PDB for NP0005832 (Calbistrin E)

SMILES for NP0005832 (Calbistrin E)

INCHI for NP0005832 (Calbistrin E)

Structure for NP0005832 (Calbistrin E)

3D Structure for NP0005832 (Calbistrin E)