NP-MRD: Showing NP-Card for β-d-gentiobiosyl crocetin (NP0181177)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 19:39:01 UTC

Updated at

2022-09-03 19:39:01 UTC

NP-MRD ID

NP0181177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-d-gentiobiosyl crocetin

Description

Beta-D-gentiobiosyl crocetin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. β-d-gentiobiosyl crocetin is found in Apis cerana, Crocus sativus and Gardenia jasminoides. Based on a literature review very few articles have been published on beta-D-gentiobiosyl crocetin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221392D          

 46 47  0  0  1  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
 27 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
    9.6405    1.6118    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9106    0.9150    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    0.7568   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353    1.2427   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6127    1.0145   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7471    1.4906   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775    2.3227    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491    1.1790   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0587    1.5951   -0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8588    0.4012   -2.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8511    0.3663   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192    0.4700    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.0691   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.0537   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.5803   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -1.1724   -2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.7065   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -1.2149   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -1.3123   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.8337   -1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -2.3524   -2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -1.9082   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -2.4329   -1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -1.4331    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -1.5295    0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3755   -0.2861    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -0.4388    0.2921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4419    0.8077    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.6955    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5508    1.7887    0.9444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4724    1.5310    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5903    0.8379    1.5610 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4111   -0.6633    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6132   -1.2798    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2253    1.3500    0.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5914    1.4131    0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6266    2.6740   -0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1501    3.0268   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1507    2.4457   -0.2823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5366    3.6725   -0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -1.6877    0.8833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6320   -2.6158   -0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -2.3547    1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7297   -1.9017    3.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -2.2506    1.6698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3267   -3.4923    1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8442    2.3925    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201    0.9583    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5147    2.2052    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    0.1784   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    1.8017    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    0.4229   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3191    3.2970    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9443    2.5679    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6223    1.8187    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6927    0.2015   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0255   -0.1406   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.9734    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   -0.5466   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.4005    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -1.9369   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.3080   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -1.6310   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.3282    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.6052   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.9458    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.6451   -3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.5544   -3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -3.3378   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -2.0580   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8832   -0.4600   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778    0.9497    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.6743    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210    2.5216    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3537    1.0376    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5798   -0.9715    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2261   -1.0901    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5308   -1.6244    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9443    0.6264   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9427    0.4976    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8353    3.4401    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0286    2.5685   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669    1.8026   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9064    3.6290   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2634   -1.4112    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383   -3.3226    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -3.4590    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4698   -2.4509    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -1.5818    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -3.8026    2.6540 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 10  1  0
  8  9  2  0
  2 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 25  1  0
 39 30  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 25 70  1  6
 27 71  1  6
 28 72  1  0
 28 73  1  0
 30 74  1  1
 32 75  1  1
 33 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  6
 40 84  1  0
 41 85  1  1
 42 86  1  0
 43 87  1  1
 44 88  1  0
 45 89  1  1
 46 90  1  0
M  END


  Mrv1652309032221392D          

 46 47  0  0  1  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
 27 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0181177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1

> <INCHI_KEY>
VULLCGFNYWDRHL-YJOFKXFJSA-N

> <FORMULA>
C32H44O14

> <MOLECULAR_WEIGHT>
652.69

> <EXACT_MASS>
652.273106097

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21837301637113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid

> <JCHEM_LOGP>
0.5946328250000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.903052250054039

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9462094260536515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
168.64130000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
β-D-gentiobiosyl crocetin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   27   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   25   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
all-trans-Crocetin mono(beta-D-gentiobiosyl) ester	ChEBI
Crocetin mono(beta-gentiobiosyl) ester	ChEBI
trans-Crocetin beta-D-gentiobiosyl ester	ChEBI
all-trans-Crocetin mono(b-D-gentiobiosyl) ester	Generator
all-trans-Crocetin mono(β-D-gentiobiosyl) ester	Generator
Crocetin mono(b-gentiobiosyl) ester	Generator
Crocetin mono(β-gentiobiosyl) ester	Generator
trans-Crocetin b-D-gentiobiosyl ester	Generator
trans-Crocetin β-D-gentiobiosyl ester	Generator
b-D-Gentiobiosyl crocetin	Generator
Β-D-gentiobiosyl crocetin	Generator

Chemical Formula

C₃₂H₄₄O₁₄

Average Mass

652.6900 Da

Monoisotopic Mass

652.27311 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1

InChI Key

VULLCGFNYWDRHL-YJOFKXFJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633
Crocus sativus	LOTUS Database	35616633
Gardenia jasminoides	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Saccharolipid
Long-chain fatty acid
Disaccharide
Glycosyl compound
O-glycosyl compound
Branched fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

dicarboxylic acid monoester (CHEBI:62769 )
disaccharide derivative (CHEBI:62769 )
glycoside (CHEBI:62769 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8637354

KEGG Compound ID

C19869

BioCyc ID

CPD-8664

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10461942

PDB ID

Not Available

ChEBI ID

62769

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for β-d-gentiobiosyl crocetin (NP0181177)

MOL for NP0181177 (β-d-gentiobiosyl crocetin)

3D MOL for NP0181177 (β-d-gentiobiosyl crocetin)

3D SDF for NP0181177 (β-d-gentiobiosyl crocetin)

3D-SDF for NP0181177 (β-d-gentiobiosyl crocetin)

PDB for NP0181177 (β-d-gentiobiosyl crocetin)

3D PDB for NP0181177 (β-d-gentiobiosyl crocetin)

SMILES for NP0181177 (β-d-gentiobiosyl crocetin)

INCHI for NP0181177 (β-d-gentiobiosyl crocetin)

Structure for NP0181177 (β-d-gentiobiosyl crocetin)

3D Structure for NP0181177 (β-d-gentiobiosyl crocetin)