NP-MRD: Showing NP-Card for 7beta,16beta-dihydroxy-1,23-dideoxyjessic acid (NP0024583)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:55:36 UTC

Updated at

2021-06-29 23:49:01 UTC

NP-MRD ID

NP0024583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7beta,16beta-dihydroxy-1,23-dideoxyjessic acid

Provided By

JEOL Database JEOL Logo

Description

7beta,16beta-dihydroxy-1,23-dideoxyjessic acid is found in Acalypha communis. 7beta,16beta-dihydroxy-1,23-dideoxyjessic acid was first documented in 2002 (Gutierrez-Lugo, M.-T., et al.). Based on a literature review very few articles have been published on (1S,3R,6S,7S,8R,10S,11S,12S,14S,15R,16R)-6,10,14-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118553D          

 86 90  0  0  0  0            999 V2000
    3.0985    6.7321   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    5.9425   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    4.9530   -1.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2178    4.8938   -0.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1633    3.9025    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2429    4.3765    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    2.4232    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8536    1.9006    0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    2.5282    1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.3905    0.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3239   -0.0092    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4517   -0.2925   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.2420    0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3677   -2.5936    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534   -2.5738    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -3.7346    1.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7213   -3.9667    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5629   -2.6810    0.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8906   -2.8999    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6771   -4.0232    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8673   -5.3190    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6744   -6.2936    1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -5.1434    1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6700   -4.9460    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -6.4366    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -7.1792    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -6.7264    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.7397    2.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8428   -1.3040    0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2259   -0.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8704    1.1750   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5032    1.2807    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7456    1.4721    2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    6.0213   -3.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7738    4.6941   -4.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    6.5124   -4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    6.7224   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    7.4249   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    5.1921   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    3.9572   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    4.6448    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    5.8953    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    3.9893    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    5.4624    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9353    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    4.1211   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.3986   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.0964   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    2.1798    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.1755    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -0.1524    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.0611   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.5797   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.6506   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -1.0834    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.8136   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.4446    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -4.6369    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -3.5159    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.2540   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -3.1436   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -2.0032    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -3.7249    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -4.2001    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -5.6660   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -7.1699    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -4.1066    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -5.8396    3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -4.7635    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -7.5589    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.9897    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.2358    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.0892    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.6046   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.8712    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.4971   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.4746    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.6987    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    2.4184    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    6.7582   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.9208   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    4.3240   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    4.8224   -5.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    7.4497   -3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    6.6981   -5.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    5.7781   -4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 28  1  1  0  0  0
 31 32  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
 11 12  1  6  0  0  0
 18 17  1  0  0  0  0
 23 25  1  1  0  0  0
  8  7  1  0  0  0  0
 23 24  1  0  0  0  0
 32  7  1  0  0  0  0
 29 13  1  0  0  0  0
 32 11  1  0  0  0  0
 18 29  1  0  0  0  0
 17 16  1  0  0  0  0
  7  5  1  0  0  0  0
 32 33  1  1  0  0  0
 16 14  1  0  0  0  0
  5  6  1  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 21 23  1  0  0  0  0
  2 34  1  0  0  0  0
 23 17  1  0  0  0  0
 34 35  1  0  0  0  0
 18 19  1  0  0  0  0
 34 36  1  0  0  0  0
 29 28  1  1  0  0  0
 10  8  1  0  0  0  0
 25 26  2  0  0  0  0
 19 20  1  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
 14 15  1  0  0  0  0
 13 11  1  0  0  0  0
  8  9  1  0  0  0  0
 22 66  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
  8 48  1  6  0  0  0
 13 55  1  1  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 17 60  1  6  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  6  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 14 56  1  6  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
  7 47  1  6  0  0  0
  5 43  1  1  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 27 70  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 15 57  1  0  0  0  0
  9 49  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    3.0985    6.7321   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    5.9425   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    4.9530   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    4.8938   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.9025    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2429    4.3765    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    2.4232    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8536    1.9006    0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    2.5282    1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.3905    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.0092    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4517   -0.2925   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.2420    0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3677   -2.5936    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534   -2.5738    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -3.7346    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -3.9667    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5629   -2.6810    0.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8906   -2.8999    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -4.0232    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -5.3190    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6744   -6.2936    1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -5.1434    1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6700   -4.9460    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -6.4366    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -7.1792    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -6.7264    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.7397    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.3040    0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2259   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.1750   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    1.2807    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7456    1.4721    2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    6.0213   -3.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7738    4.6941   -4.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    6.5124   -4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    6.7224   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    7.4249   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    5.1921   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    3.9572   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    4.6448    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    5.8953    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    3.9893    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    5.4624    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9353    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    4.1211   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.3986   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.0964   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    2.1798    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.1755    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -0.1524    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.0611   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.5797   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.6506   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -1.0834    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.8136   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.4446    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -4.6369    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -3.5159    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.2540   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -3.1436   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -2.0032    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -3.7249    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -4.2001    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -5.6660   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -7.1699    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -4.1066    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -5.8396    3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -4.7635    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -7.5589    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.9897    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.2358    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.0892    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.6046   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.8712    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.4971   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.4746    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.6987    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    2.4184    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    6.7582   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.9208   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    4.3240   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    4.8224   -5.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    7.4497   -3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    6.6981   -5.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    5.7781   -4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 28  1  1
 31 32  1  0
 21 22  1  0
 31 30  1  0
 11 12  1  6
 18 17  1  0
 23 25  1  1
  8  7  1  0
 23 24  1  0
 32  7  1  0
 29 13  1  0
 32 11  1  0
 18 29  1  0
 17 16  1  0
  7  5  1  0
 32 33  1  1
 16 14  1  0
  5  6  1  0
 14 13  1  0
  5  4  1  0
  4  3  1  0
 11 10  1  0
  3  2  1  0
 21 23  1  0
  2 34  1  0
 23 17  1  0
 34 35  1  0
 18 19  1  0
 34 36  1  0
 29 28  1  1
 10  8  1  0
 25 26  2  0
 19 20  1  0
 25 27  1  0
 29 30  1  0
  2  1  2  3
 20 21  1  0
 14 15  1  0
 13 11  1  0
  8  9  1  0
 22 66  1  0
 10 50  1  0
 10 51  1  0
  8 48  1  6
 13 55  1  1
 31 75  1  0
 31 76  1  0
 30 73  1  0
 30 74  1  0
 17 60  1  6
 16 58  1  0
 16 59  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  6
 28 71  1  0
 28 72  1  0
 14 56  1  6
 12 52  1  0
 12 53  1  0
 12 54  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
  7 47  1  6
  5 43  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 27 70  1  0
  1 37  1  0
  1 38  1  0
 15 57  1  0
  9 49  1  0
M  END


  Mrv1652306192118553D          

 86 90  0  0  0  0            999 V2000
    3.0985    6.7321   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    5.9425   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    4.9530   -1.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2178    4.8938   -0.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1633    3.9025    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2429    4.3765    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    2.4232    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8536    1.9006    0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    2.5282    1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.3905    0.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3239   -0.0092    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4517   -0.2925   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.2420    0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3677   -2.5936    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534   -2.5738    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -3.7346    1.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7213   -3.9667    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5629   -2.6810    0.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8906   -2.8999    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6771   -4.0232    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8673   -5.3190    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6744   -6.2936    1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -5.1434    1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6700   -4.9460    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -6.4366    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -7.1792    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -6.7264    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.7397    2.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8428   -1.3040    0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2259   -0.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8704    1.1750   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5032    1.2807    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7456    1.4721    2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    6.0213   -3.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7738    4.6941   -4.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    6.5124   -4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    6.7224   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    7.4249   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    5.1921   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    3.9572   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    4.6448    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    5.8953    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    3.9893    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    5.4624    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9353    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    4.1211   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.3986   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.0964   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    2.1798    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.1755    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -0.1524    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.0611   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.5797   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.6506   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -1.0834    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.8136   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.4446    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -4.6369    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -3.5159    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.2540   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -3.1436   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -2.0032    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -3.7249    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -4.2001    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -5.6660   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -7.1699    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -4.1066    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -5.8396    3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -4.7635    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -7.5589    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.9897    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.2358    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.0892    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.6046   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.8712    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.4971   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.4746    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.6987    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    2.4184    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    6.7582   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.9208   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    4.3240   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    4.8224   -5.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    7.4497   -3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    6.6981   -5.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    5.7781   -4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 28  1  1  0  0  0
 31 32  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
 11 12  1  6  0  0  0
 18 17  1  0  0  0  0
 23 25  1  1  0  0  0
  8  7  1  0  0  0  0
 23 24  1  0  0  0  0
 32  7  1  0  0  0  0
 29 13  1  0  0  0  0
 32 11  1  0  0  0  0
 18 29  1  0  0  0  0
 17 16  1  0  0  0  0
  7  5  1  0  0  0  0
 32 33  1  1  0  0  0
 16 14  1  0  0  0  0
  5  6  1  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 21 23  1  0  0  0  0
  2 34  1  0  0  0  0
 23 17  1  0  0  0  0
 34 35  1  0  0  0  0
 18 19  1  0  0  0  0
 34 36  1  0  0  0  0
 29 28  1  1  0  0  0
 10  8  1  0  0  0  0
 25 26  2  0  0  0  0
 19 20  1  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
 14 15  1  0  0  0  0
 13 11  1  0  0  0  0
  8  9  1  0  0  0  0
 22 66  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
  8 48  1  6  0  0  0
 13 55  1  1  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 17 60  1  6  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  6  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 14 56  1  6  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
  7 47  1  6  0  0  0
  5 43  1  1  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 27 70  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 15 57  1  0  0  0  0
  9 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-17(2)18(3)8-9-19(4)24-21(33)15-28(6)25-20(32)14-22-29(7,26(35)36)23(34)10-11-30(22)16-31(25,30)13-12-27(24,28)5/h17,19-25,32-34H,3,8-16H2,1-2,4-7H3,(H,35,36)/t19-,20+,21+,22+,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
NMGCAUZQKXGUAO-ITRBRHPWSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.91433573003445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8R,10S,11S,12S,14S,15R,16R)-6,10,14-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.4667781510000015

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716924489532175

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.325645480273713

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08351449804453681

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
140.41149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8R,10S,11S,12S,14S,15R,16R)-6,10,14-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    3.0985    6.7321   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    5.9425   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    4.9530   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    4.8938   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.9025    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2429    4.3765    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    2.4232    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8536    1.9006    0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    2.5282    1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.3905    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.0092    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4517   -0.2925   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.2420    0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3677   -2.5936    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534   -2.5738    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -3.7346    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -3.9667    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5629   -2.6810    0.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8906   -2.8999    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -4.0232    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -5.3190    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6744   -6.2936    1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -5.1434    1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6700   -4.9460    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -6.4366    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -7.1792    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -6.7264    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.7397    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.3040    0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2259   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.1750   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    1.2807    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7456    1.4721    2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    6.0213   -3.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7738    4.6941   -4.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    6.5124   -4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    6.7224   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    7.4249   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    5.1921   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    3.9572   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    4.6448    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    5.8953    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    3.9893    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    5.4624    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9353    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    4.1211   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.3986   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.0964   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    2.1798    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.1755    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -0.1524    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.0611   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.5797   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.6506   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -1.0834    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.8136   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.4446    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -4.6369    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -3.5159    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.2540   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -3.1436   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -2.0032    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -3.7249    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -4.2001    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -5.6660   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -7.1699    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -4.1066    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -5.8396    3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -4.7635    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -7.5589    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.9897    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.2358    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.0892    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.6046   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.8712    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.4971   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.4746    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.6987    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    2.4184    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    6.7582   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.9208   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    4.3240   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    4.8224   -5.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    7.4497   -3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    6.6981   -5.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    5.7781   -4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 28  1  1
 31 32  1  0
 21 22  1  0
 31 30  1  0
 11 12  1  6
 18 17  1  0
 23 25  1  1
  8  7  1  0
 23 24  1  0
 32  7  1  0
 29 13  1  0
 32 11  1  0
 18 29  1  0
 17 16  1  0
  7  5  1  0
 32 33  1  1
 16 14  1  0
  5  6  1  0
 14 13  1  0
  5  4  1  0
  4  3  1  0
 11 10  1  0
  3  2  1  0
 21 23  1  0
  2 34  1  0
 23 17  1  0
 34 35  1  0
 18 19  1  0
 34 36  1  0
 29 28  1  1
 10  8  1  0
 25 26  2  0
 19 20  1  0
 25 27  1  0
 29 30  1  0
  2  1  2  3
 20 21  1  0
 14 15  1  0
 13 11  1  0
  8  9  1  0
 22 66  1  0
 10 50  1  0
 10 51  1  0
  8 48  1  6
 13 55  1  1
 31 75  1  0
 31 76  1  0
 30 73  1  0
 30 74  1  0
 17 60  1  6
 16 58  1  0
 16 59  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  6
 28 71  1  0
 28 72  1  0
 14 56  1  6
 12 52  1  0
 12 53  1  0
 12 54  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
  7 47  1  6
  5 43  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 27 70  1  0
  1 37  1  0
  1 38  1  0
 15 57  1  0
  9 49  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.099   6.732  -1.514  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.289   5.942  -2.244  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.300   4.953  -1.641  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.218   4.894  -0.105  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.163   3.902   0.469  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.243   4.377   0.081  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.435   2.423   0.064  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.854   1.901   0.446  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.363   2.528   1.616  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.729   0.391   0.721  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.324  -0.009   0.227  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.452  -0.293  -1.302  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.298  -1.242   0.952  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.368  -2.594   0.619  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.753  -2.574   0.961  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.293  -3.735   1.393  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.721  -3.967   0.888  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.563  -2.681   0.870  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.891  -2.900   0.157  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.677  -4.023   0.820  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.867  -5.319   0.881  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.674  -6.294   1.547  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.485  -5.143   1.583  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.670  -4.946   3.102  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.711  -6.437   1.329  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.842  -7.179   0.367  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.786  -6.726   2.263  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.588  -1.740   2.046  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.843  -1.304   0.792  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.503  -0.226  -0.073  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.870   1.175  -0.096  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.503   1.281   0.588  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.746   1.472   2.115  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.349   6.021  -3.771  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.774   4.694  -4.404  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.032   6.512  -4.376  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.106   6.722  -0.429  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.791   7.425  -1.983  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.305   5.192  -2.030  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.563   3.957  -2.011  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.206   4.645   0.297  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.982   5.895   0.280  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.237   3.989   1.560  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.337   5.462   0.193  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.003   3.935   0.730  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.486   4.121  -0.955  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.362   2.399  -1.029  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.554   2.096  -0.374  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.259   2.180   1.763  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.856   0.176   1.789  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.528  -0.152   0.202  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.209  -1.061  -1.494  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.770   0.580  -1.878  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.478  -0.651  -1.748  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.101  -1.083   2.022  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.300  -2.814  -0.452  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.819  -2.445   1.924  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.314  -4.637   1.258  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.266  -3.516   2.466  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.607  -4.254  -0.170  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.698  -3.144  -0.895  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.518  -2.003   0.165  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.994  -3.725   1.827  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.607  -4.200   0.265  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.733  -5.666  -0.152  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.376  -7.170   1.240  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.330  -4.107   3.334  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.103  -5.840   3.566  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.719  -4.763   3.612  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.373  -7.559   1.951  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.024  -1.990   2.938  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.518  -1.236   2.295  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.549  -0.089   0.227  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.553  -0.605  -1.102  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.582   1.871   0.362  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.800   1.497  -1.143  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.182   1.475   2.694  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.389   0.699   2.541  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.256   2.418   2.320  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.114   6.758  -4.053  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.007   3.921  -4.287  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.703   4.324  -3.957  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.949   4.822  -5.478  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.709   7.450  -3.910  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.151   6.698  -5.449  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.228   5.778  -4.259  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3   34    1                                                  
CONECT    3    4    2   39   40                                             
CONECT    4    5    3   41   42                                             
CONECT    5    7    6    4   43                                             
CONECT    6    5   44   45   46                                             
CONECT    7    8   32    5   47                                             
CONECT    8    7   10    9   48                                             
CONECT    9    8   49                                                       
CONECT   10   11    8   50   51                                             
CONECT   11   12   32   10   13                                             
CONECT   12   11   52   53   54                                             
CONECT   13   29   14   11   55                                             
CONECT   14   16   13   15   56                                             
CONECT   15   14   57                                                       
CONECT   16   17   14   58   59                                             
CONECT   17   18   16   23   60                                             
CONECT   18   28   17   29   19                                             
CONECT   19   18   20   61   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   22   23   20   65                                             
CONECT   22   21   66                                                       
CONECT   23   25   24   21   17                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   70                                                       
CONECT   28   18   29   71   72                                             
CONECT   29   13   18   28   30                                             
CONECT   30   31   29   73   74                                             
CONECT   31   32   30   75   76                                             
CONECT   32   31    7   11   33                                             
CONECT   33   32   77   78   79                                             
CONECT   34    2   35   36   80                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   84   85   86                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
    3.0985    6.7321   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    5.9425   -2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    4.9530   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    4.8938   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.9025    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2429    4.3765    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    2.4232    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8536    1.9006    0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    2.5282    1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.3905    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.0092    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4517   -0.2925   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.2420    0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3677   -2.5936    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534   -2.5738    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -3.7346    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -3.9667    0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5629   -2.6810    0.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8906   -2.8999    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -4.0232    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -5.3190    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6744   -6.2936    1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -5.1434    1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6700   -4.9460    3.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -6.4366    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -7.1792    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -6.7264    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -1.7397    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.3040    0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2259   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.1750   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    1.2807    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7456    1.4721    2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    6.0213   -3.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7738    4.6941   -4.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    6.5124   -4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    6.7224   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    7.4249   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    5.1921   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    3.9572   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    4.6448    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    5.8953    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    3.9893    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    5.4624    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.9353    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    4.1211   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.3986   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.0964   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    2.1798    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.1755    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -0.1524    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.0611   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    0.5797   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.6506   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -1.0834    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.8136   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.4446    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -4.6369    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -3.5159    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.2540   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -3.1436   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -2.0032    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -3.7249    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -4.2001    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -5.6660   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -7.1699    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -4.1066    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -5.8396    3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -4.7635    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -7.5589    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.9897    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.2358    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.0892    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.6046   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.8712    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.4971   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.4746    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.6987    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    2.4184    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    6.7582   -4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    3.9208   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    4.3240   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    4.8224   -5.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    7.4497   -3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    6.6981   -5.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    5.7781   -4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 28  1  1
 31 32  1  0
 21 22  1  0
 31 30  1  0
 11 12  1  6
 18 17  1  0
 23 25  1  1
  8  7  1  0
 23 24  1  0
 32  7  1  0
 29 13  1  0
 32 11  1  0
 18 29  1  0
 17 16  1  0
  7  5  1  0
 32 33  1  1
 16 14  1  0
  5  6  1  0
 14 13  1  0
  5  4  1  0
  4  3  1  0
 11 10  1  0
  3  2  1  0
 21 23  1  0
  2 34  1  0
 23 17  1  0
 34 35  1  0
 18 19  1  0
 34 36  1  0
 29 28  1  1
 10  8  1  0
 25 26  2  0
 19 20  1  0
 25 27  1  0
 29 30  1  0
  2  1  2  3
 20 21  1  0
 14 15  1  0
 13 11  1  0
  8  9  1  0
 22 66  1  0
 10 50  1  0
 10 51  1  0
  8 48  1  6
 13 55  1  1
 31 75  1  0
 31 76  1  0
 30 73  1  0
 30 74  1  0
 17 60  1  6
 16 58  1  0
 16 59  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  6
 28 71  1  0
 28 72  1  0
 14 56  1  6
 12 52  1  0
 12 53  1  0
 12 54  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
  7 47  1  6
  5 43  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 27 70  1  0
  1 37  1  0
  1 38  1  0
 15 57  1  0
  9 49  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,7S,8R,10S,11S,12S,14S,15R,16R)-6,10,14-Trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecane-7-carboxylate	Generator
7b,16b-Dihydroxy-1,23-dideoxyjessate	Generator
7b,16b-Dihydroxy-1,23-dideoxyjessic acid	Generator
7beta,16beta-Dihydroxy-1,23-dideoxyjessate	Generator
7Β,16β-dihydroxy-1,23-dideoxyjessate	Generator
7Β,16β-dihydroxy-1,23-dideoxyjessic acid	Generator

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

(1S,3R,6S,7S,8R,10S,11S,12S,14S,15R,16R)-6,10,14-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

Traditional Name

(1S,3R,6S,7S,8R,10S,11S,12S,14S,15R,16R)-6,10,14-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]13[H]

InChI Identifier

InChI=1S/C31H50O5/c1-17(2)18(3)8-9-19(4)24-21(33)15-28(6)25-20(32)14-22-29(7,26(35)36)23(34)10-11-30(22)16-31(25,30)13-12-27(24,28)5/h17,19-25,32-34H,3,8-16H2,1-2,4-7H3,(H,35,36)/t19-,20+,21+,22+,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1

InChI Key

NMGCAUZQKXGUAO-ITRBRHPWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Acalypha communis	JEOL database	Gutierrez-Lugo, M.-T., et al, J. Nat. Prod. 65, 872 (2002)

Chemical Taxonomy

Classification

Not classified

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	4.51	ALOGPS
logP	4.47	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-0.084	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.41 m³·mol⁻¹	ChemAxon
Polarizability	58.91 Å³	ChemAxon
Number of Rings	5	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

9093396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10918144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gutierrez-Lugo, M.-T., et al. (2002). Gutierrez-Lugo, M.-T., et al, J. Nat. Prod. 65, 872 (2002). J. Nat. Prod..

Showing NP-Card for 7beta,16beta-dihydroxy-1,23-dideoxyjessic acid (NP0024583)

MOL for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

3D MOL for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

3D SDF for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

3D-SDF for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

PDB for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

3D PDB for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

SMILES for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

INCHI for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

Structure for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)

3D Structure for NP0024583 (7beta,16beta-dihydroxy-1,23-dideoxyjessic acid)