NP-MRD: Showing NP-Card for Nahuoic acid A (NP0011379)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 21:05:37 UTC

Updated at

2021-07-15 17:08:46 UTC

NP-MRD ID

NP0011379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nahuoic acid A

Provided By

NPAtlas

Description

Nahuoic acid A is found in Streptomyces sp. It was first documented in 2013 (PMID: 23272941). Based on a literature review very few articles have been published on (2E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylprop-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 87 88  0  0  0  0            999 V2000
    0.1173    2.0339   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.4316   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.2416   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    1.7538   -0.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9326    2.0016   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.3243   -0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1622   -0.0210    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1312    0.0548    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.8707   -0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7000    0.5528   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.3133   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5983    2.7176   -0.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0693    3.1389    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.2586    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7907   -1.6510    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.1196    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.2599    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -3.5383    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -4.0129    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.4097    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0440   -1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -0.9951   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -2.3061   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.0174   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.2322   -0.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1830   -2.6376    0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1264   -2.9360    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5575    1.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1525   -1.0638    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8901   -0.5084   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.0383    1.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0544    1.1319    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.3746    0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7392    0.9360   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449    1.3189    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1842    1.6382    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514    0.6758    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    3.1750   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    1.8546   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.8260    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    3.2716   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    2.8161   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.2695   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    1.0394   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.2254   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -1.0679   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.6188    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.9712    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.5191    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790    0.5857    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.3174   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129    2.6209    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861    2.8893   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    3.6669   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    3.2820    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.3495    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -2.3801   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.8424    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.4542    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -1.8757    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -4.4890    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.0649   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.5186   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.0937   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.1861   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.1569   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -3.1134   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -2.0077   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -3.5815    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.1684    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.7348    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.9009    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -1.9245    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8832   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -0.4828    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4457    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.8183    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.9615    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.5341    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.7878   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    2.2697    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    1.7138    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    2.6531   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    0.8637   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.3009    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756    0.6108    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.3556    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 21  2  1  0  0  0  0
 12  4  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  6  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  1  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  6  0  0  0
 13 55  1  0  0  0  0
 14 56  1  1  0  0  0
 15 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  6  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  6  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
 30 74  1  0  0  0  0
 31 75  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  6  0  0  0
 34 80  1  0  0  0  0
 35 81  1  1  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
    0.1173    2.0339   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.4316   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.2416   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    1.7538   -0.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9326    2.0016   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.3243   -0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1622   -0.0210    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1312    0.0548    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.8707   -0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7000    0.5528   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.3133   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    2.7176   -0.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0693    3.1389    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.2586    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7907   -1.6510    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.1196    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.2599    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -3.5383    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -4.0129    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.4097    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0440   -1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -0.9951   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -2.3061   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.0174   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.2322   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.6376    0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1264   -2.9360    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5575    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.0638    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8901   -0.5084   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.0383    1.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0544    1.1319    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.3746    0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7392    0.9360   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449    1.3189    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1842    1.6382    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514    0.6758    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    3.1750   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    1.8546   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.8260    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    3.2716   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    2.8161   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.2695   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    1.0394   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.2254   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -1.0679   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.6188    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.9712    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.5191    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790    0.5857    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.3174   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129    2.6209    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861    2.8893   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    3.6669   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    3.2820    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.3495    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -2.3801   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.8424    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.4542    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -1.8757    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -4.4890    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.0649   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.5186   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.0937   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.1861   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.1569   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -3.1134   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -2.0077   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -3.5815    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.1684    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.7348    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.9009    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -1.9245    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8832   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -0.4828    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4457    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.8183    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.9615    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.5341    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.7878   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    2.2697    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    1.7138    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    2.6531   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    0.8637   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.3009    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756    0.6108    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.3556    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 21  2  1  0
 12  4  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 14 56  1  1
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  6
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 35 81  1  1
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END


  Mrv1652307012121543D          

 87 88  0  0  0  0            999 V2000
    0.1173    2.0339   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.4316   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.2416   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    1.7538   -0.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9326    2.0016   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.3243   -0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1622   -0.0210    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1312    0.0548    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.8707   -0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7000    0.5528   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.3133   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5983    2.7176   -0.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0693    3.1389    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.2586    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7907   -1.6510    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.1196    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.2599    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -3.5383    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -4.0129    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.4097    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0440   -1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -0.9951   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -2.3061   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.0174   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.2322   -0.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1830   -2.6376    0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1264   -2.9360    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5575    1.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1525   -1.0638    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8901   -0.5084   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.0383    1.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0544    1.1319    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.3746    0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7392    0.9360   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449    1.3189    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1842    1.6382    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514    0.6758    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    3.1750   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    1.8546   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.8260    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    3.2716   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    2.8161   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.2695   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    1.0394   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.2254   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -1.0679   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.6188    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.9712    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.5191    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790    0.5857    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.3174   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129    2.6209    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861    2.8893   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    3.6669   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    3.2820    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.3495    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -2.3801   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.8424    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.4542    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -1.8757    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -4.4890    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.0649   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.5186   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.0937   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.1861   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.1569   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -3.1134   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -2.0077   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -3.5815    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.1684    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.7348    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.9009    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -1.9245    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8832   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -0.4828    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4457    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.8183    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.9615    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.5341    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.7878   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    2.2697    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    1.7138    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    2.6531   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    0.8637   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.3009    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756    0.6108    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.3556    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 21  2  1  0  0  0  0
 12  4  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  6  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  1  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  6  0  0  0
 13 55  1  0  0  0  0
 14 56  1  1  0  0  0
 15 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  6  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  6  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
 30 74  1  0  0  0  0
 31 75  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  6  0  0  0
 34 80  1  0  0  0  0
 35 81  1  1  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]1([H])[C@]([H])(C(=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])[C@]2(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1

> <INCHI_KEY>
ZNAYXHSDZPSFLO-UWXUHECCSA-N

> <FORMULA>
C30H50O7

> <MOLECULAR_WEIGHT>
522.723

> <EXACT_MASS>
522.35565395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.4923343914261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.4804157006666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.057854965026255

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.700302257972207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745391744111526

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
147.6216000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
    0.1173    2.0339   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.4316   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.2416   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    1.7538   -0.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9326    2.0016   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.3243   -0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1622   -0.0210    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1312    0.0548    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.8707   -0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7000    0.5528   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.3133   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    2.7176   -0.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0693    3.1389    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.2586    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7907   -1.6510    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.1196    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.2599    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -3.5383    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -4.0129    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.4097    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0440   -1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -0.9951   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -2.3061   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.0174   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.2322   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.6376    0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1264   -2.9360    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5575    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.0638    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8901   -0.5084   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.0383    1.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0544    1.1319    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.3746    0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7392    0.9360   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449    1.3189    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1842    1.6382    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514    0.6758    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    3.1750   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    1.8546   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.8260    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    3.2716   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    2.8161   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.2695   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    1.0394   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.2254   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -1.0679   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.6188    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.9712    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.5191    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790    0.5857    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.3174   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129    2.6209    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861    2.8893   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    3.6669   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    3.2820    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.3495    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -2.3801   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.8424    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.4542    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -1.8757    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -4.4890    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.0649   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.5186   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.0937   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.1861   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.1569   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -3.1134   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -2.0077   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -3.5815    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.1684    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.7348    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.9009    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -1.9245    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8832   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -0.4828    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4457    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.8183    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.9615    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.5341    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.7878   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    2.2697    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    1.7138    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    2.6531   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    0.8637   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.3009    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756    0.6108    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.3556    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 21  2  1  0
 12  4  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 14 56  1  1
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  6
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 35 81  1  1
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.117   2.034  -0.451  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.199   1.432  -0.703  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.306   2.242  -0.655  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.677   1.754  -0.892  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.933   2.002  -2.396  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.909   0.324  -0.581  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.162  -0.021   0.136  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.131   0.055   1.620  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.306   0.871  -0.345  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.700   0.553  -1.635  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.024   2.313  -0.123  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.598   2.718  -0.178  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.069   3.139   1.051  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.644  -0.259   0.041  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.791  -1.651   0.399  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.534  -2.120   1.618  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.072  -1.260   2.722  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.723  -3.538   1.846  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.490  -4.013   2.983  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.154  -4.410   0.858  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.550   0.044  -1.020  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.557  -0.995  -1.070  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.008  -2.306  -1.730  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.711  -1.017  -0.741  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.574  -2.232  -0.877  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.183  -2.638   0.422  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.126  -2.936   1.328  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.998  -1.558   1.046  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.152  -1.064   0.263  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.890  -0.508  -0.957  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.926  -0.038   1.071  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.054   1.132   1.424  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.117   0.375   0.247  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.739   0.936  -0.969  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.045   1.319   0.962  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.184   1.638   0.006  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.651   0.676   2.193  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.026   3.175  -0.449  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.820   1.855  -1.276  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.573   1.826   0.517  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.125   3.272  -0.433  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.661   2.816  -2.559  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.023   2.269  -2.937  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.285   1.039  -2.852  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.968  -0.225  -1.577  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.484  -1.068  -0.137  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.306   0.619   2.042  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.144  -0.971   2.094  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.080   0.519   2.026  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.179   0.586   0.315  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.383  -0.317  -1.941  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.413   2.621   0.893  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.686   2.889  -0.833  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.574   3.667  -0.801  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.811   3.282   1.697  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.424   0.350   0.929  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.169  -2.380  -0.339  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.934  -0.842   3.294  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.380  -0.454   2.433  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.502  -1.876   3.463  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.100  -4.489   0.566  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.081   0.065  -2.006  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.305  -2.519  -2.582  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.053  -3.094  -0.985  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.982  -2.186  -2.226  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.177  -0.157  -0.343  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.012  -3.113  -1.266  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.352  -2.008  -1.613  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.762  -3.582   0.347  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.985  -2.168   1.934  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.283  -0.735   1.321  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.402  -1.901   2.045  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.854  -1.925   0.121  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.467  -0.883  -1.694  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.298  -0.483   2.015  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.399   1.446   0.581  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.379   0.818   2.267  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.654   1.962   1.799  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.722  -0.534   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.369   0.788  -1.695  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.593   2.270   1.249  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.123   1.714   0.581  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.042   2.653  -0.464  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.267   0.864  -0.784  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.476   1.301   3.102  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.776   0.611   2.115  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.307  -0.356   2.339  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   21                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6   12                                             
CONECT    5    4   42   43   44                                             
CONECT    6    4    7   14   45                                             
CONECT    7    6    8    9   46                                             
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   11   50                                             
CONECT   10    9   51                                                       
CONECT   11    9   12   52   53                                             
CONECT   12   11   13    4   54                                             
CONECT   13   12   55                                                       
CONECT   14    6   15   21   56                                             
CONECT   15   14   16   57                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   58   59   60                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   61                                                       
CONECT   21   14   22    2   62                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   63   64   65                                             
CONECT   24   22   25   66                                                  
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   28   69                                             
CONECT   27   26   70                                                       
CONECT   28   26   29   71   72                                             
CONECT   29   28   30   31   73                                             
CONECT   30   29   74                                                       
CONECT   31   29   32   33   75                                             
CONECT   32   31   76   77   78                                             
CONECT   33   31   34   35   79                                             
CONECT   34   33   80                                                       
CONECT   35   33   36   37   81                                             
CONECT   36   35   82   83   84                                             
CONECT   37   35   85   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

RDKit          3D

87 88  0  0  0  0  0  0  0  0999 V2000
    0.1173    2.0339   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.4316   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.2416   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    1.7538   -0.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9326    2.0016   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.3243   -0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1622   -0.0210    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1312    0.0548    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.8707   -0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7000    0.5528   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.3133   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    2.7176   -0.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0693    3.1389    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.2586    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7907   -1.6510    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.1196    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.2599    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -3.5383    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -4.0129    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.4097    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0440   -1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -0.9951   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -2.3061   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.0174   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.2322   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.6376    0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1264   -2.9360    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.5575    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.0638    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8901   -0.5084   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.0383    1.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0544    1.1319    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.3746    0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7392    0.9360   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449    1.3189    0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1842    1.6382    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514    0.6758    2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    3.1750   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    1.8546   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.8260    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    3.2716   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    2.8161   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.2695   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    1.0394   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.2254   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -1.0679   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.6188    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.9712    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.5191    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790    0.5857    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.3174   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129    2.6209    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861    2.8893   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    3.6669   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    3.2820    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.3495    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -2.3801   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.8424    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.4542    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -1.8757    3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -4.4890    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.0649   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.5186   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -3.0937   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.1861   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.1569   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -3.1134   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -2.0077   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -3.5815    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.1684    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.7348    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.9009    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -1.9245    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8832   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -0.4828    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4457    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.8183    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.9615    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.5341    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689    0.7878   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    2.2697    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    1.7138    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    2.6531   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    0.8637   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.3009    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756    0.6108    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -0.3556    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 21  2  1  0
 12  4  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 14 56  1  1
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  6
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  1
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 35 81  1  1
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-3-[(1R,2R,4AR,5R,7R,8R,8as)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylprop-2-enoate	Generator
Nahuoate a	Generator

Chemical Formula

C₃₀H₅₀O₇

Average Mass

522.7230 Da

Monoisotopic Mass

522.35565 Da

IUPAC Name

(2E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylprop-2-enoic acid

Traditional Name

(2E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C\C=C(/C)[C@H]1[C@H](\C=C(/C)C(O)=O)[C@H]2[C@@H](C)[C@H](O)C[C@@H](O)[C@@]2(C)C=C1C

InChI Identifier

InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1

InChI Key

ZNAYXHSDZPSFLO-UWXUHECCSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	23272941

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	2.41	ALOGPS
logP	2.48	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.62 m³·mol⁻¹	ChemAxon
Polarizability	59.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013788

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28466280

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71521340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams DE, Dalisay DS, Li F, Amphlett J, Maneerat W, Chavez MA, Wang YA, Matainaho T, Yu W, Brown PJ, Arrowsmith CH, Vedadi M, Andersen RJ: Nahuoic acid A produced by a Streptomyces sp. isolated from a marine sediment is a selective SAM-competitive inhibitor of the histone methyltransferase SETD8. Org Lett. 2013 Jan 18;15(2):414-7. doi: 10.1021/ol303416k. Epub 2012 Dec 28. [PubMed:23272941 ]

Showing NP-Card for Nahuoic acid A (NP0011379)

MOL for NP0011379 (Nahuoic acid A)

3D MOL for NP0011379 (Nahuoic acid A)

3D SDF for NP0011379 (Nahuoic acid A)

3D-SDF for NP0011379 (Nahuoic acid A)

PDB for NP0011379 (Nahuoic acid A)

3D PDB for NP0011379 (Nahuoic acid A)

SMILES for NP0011379 (Nahuoic acid A)

INCHI for NP0011379 (Nahuoic acid A)

Structure for NP0011379 (Nahuoic acid A)

3D Structure for NP0011379 (Nahuoic acid A)