NP-MRD: Showing NP-Card for Hopan-27-al-6β,11α,22-triol (NP0009903)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:36:17 UTC

Updated at

2021-07-15 17:04:35 UTC

NP-MRD ID

NP0009903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hopan-27-al-6β,11α,22-triol

Provided By

NPAtlas

Description

Rel-hopan-27-al-6beta,11alpha,22-triol belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). Hopan-27-al-6β,11α,22-triol is found in Conoideocrella and Conoideocrella tenuis. Based on a literature review very few articles have been published on rel-hopan-27-al-6beta,11alpha,22-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

 84 88  0  0  0  0            999 V2000
    7.1561    0.2942    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.0962    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8631   -1.2901    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    0.9953    1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.4143   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8331   -0.4692   -1.5201 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3979   -0.7184   -1.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6655   -0.7131   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8432   -1.9934    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.4871    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8883    0.6380    1.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    0.7617    1.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5860    0.0086    0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2285   -1.3053    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.4345    2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2706   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4052   -1.1473   -1.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8803   -0.3582   -1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4964   -1.1782   -2.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.1368   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0120    0.2840   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886    1.6873   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.5255   -1.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2618   -0.4517   -1.6575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8907   -0.0707   -0.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0371    0.1802    0.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2787    1.5451    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   -0.8042    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.1599    0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7132    0.1180    1.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4461    0.7627    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.9514    1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7544    0.7006    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4140    2.0677   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -0.6299   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    1.1413   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    0.3893    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -2.0771    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -1.6058    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.3385    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.9130    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.4287   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.0373   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.4634   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.1139   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.6976   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.4979   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.6842   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.9572    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    1.3817   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.0925    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    1.6313    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8289    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.4071    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.1795    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6707   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.1557   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.2236   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.5383   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -2.1450   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.1706   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    1.8360   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    1.7888   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.4867   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5621   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.0567   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -1.4659   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.2090   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    0.8596   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.8272   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.5324    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.2556    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    1.9987    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.3462    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.1954    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -1.6951    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.2968    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.8210    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.6169    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.8172    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    2.0323    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.2624   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.9088    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.2083   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 10  5  1  0  0  0  0
 33 13  1  0  0  0  0
 16  8  1  0  0  0  0
 33 20  1  0  0  0  0
 29 21  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  6  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  6  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  6  0  0  0
 30 78  1  1  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    7.1561    0.2942    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.0962    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8631   -1.2901    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    0.9953    1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.4143   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8331   -0.4692   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.7184   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.7131   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8432   -1.9934    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.4871    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8883    0.6380    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.7617    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.0086    0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2285   -1.3053    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.4345    2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2706   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4052   -1.1473   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.3582   -1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4964   -1.1782   -2.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.1368   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0120    0.2840   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886    1.6873   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.5255   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -0.4517   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.0707   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1802    0.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2787    1.5451    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   -0.8042    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.1599    0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7132    0.1180    1.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4461    0.7627    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.9514    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    0.7006    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4140    2.0677   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -0.6299   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    1.1413   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    0.3893    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -2.0771    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -1.6058    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.3385    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.9130    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.4287   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.0373   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.4634   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.1139   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.6976   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.4979   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.6842   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.9572    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    1.3817   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.0925    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    1.6313    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8289    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.4071    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.1795    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6707   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.1557   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.2236   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.5383   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -2.1450   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.1706   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    1.8360   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    1.7888   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.4867   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5621   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.0567   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -1.4659   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.2090   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    0.8596   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.8272   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.5324    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.2556    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    1.9987    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.3462    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.1954    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -1.6951    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.2968    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.8210    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.6169    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.8172    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    2.0323    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.2624   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.9088    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.2083   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  6
 10  5  1  0
 33 13  1  0
 16  8  1  0
 33 20  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  6
 17 57  1  0
 17 58  1  0
 18 59  1  6
 19 60  1  0
 20 61  1  1
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END


  Mrv1652307012120353D          

 84 88  0  0  0  0            999 V2000
    7.1561    0.2942    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.0962    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8631   -1.2901    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    0.9953    1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.4143   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8331   -0.4692   -1.5201 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3979   -0.7184   -1.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6655   -0.7131   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8432   -1.9934    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.4871    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8883    0.6380    1.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    0.7617    1.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5860    0.0086    0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2285   -1.3053    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.4345    2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2706   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4052   -1.1473   -1.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8803   -0.3582   -1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4964   -1.1782   -2.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.1368   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0120    0.2840   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886    1.6873   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.5255   -1.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2618   -0.4517   -1.6575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8907   -0.0707   -0.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0371    0.1802    0.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2787    1.5451    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   -0.8042    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.1599    0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7132    0.1180    1.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4461    0.7627    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.9514    1.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7544    0.7006    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4140    2.0677   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -0.6299   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    1.1413   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    0.3893    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -2.0771    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -1.6058    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.3385    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.9130    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.4287   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.0373   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.4634   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.1139   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.6976   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.4979   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.6842   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.9572    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    1.3817   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.0925    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    1.6313    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8289    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.4071    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.1795    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6707   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.1557   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.2236   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.5383   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -2.1450   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.1706   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    1.8360   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    1.7888   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.4867   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5621   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.0567   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -1.4659   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.2090   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    0.8596   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.8272   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.5324    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.2556    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    1.9987    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.3462    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.1954    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -1.6951    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.2968    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.8210    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.6169    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.8172    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    2.0323    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.2624   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.9088    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.2083   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 10  5  1  0  0  0  0
 33 13  1  0  0  0  0
 16  8  1  0  0  0  0
 33 20  1  0  0  0  0
 29 21  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  6  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  6  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  6  0  0  0
 30 78  1  1  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009903

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-25(2)11-8-12-28(6)23(25)21(33)16-29(7)24(28)20(32)15-22-27(5)13-9-18(26(3,4)34)19(27)10-14-30(22,29)17-31/h17-24,32-34H,8-16H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
HNKBWPYYJWLMQY-ZEZQLZSKSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
55.72274171877465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,9S,10R,12R,13R,14S,19S,20R)-12,20-dihydroxy-6-(2-hydroxypropan-2-yl)-1,9,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-2-carbaldehyde

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.048889156666668

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.477491085708618

> <JCHEM_PKA_STRONGEST_BASIC>
0.15739601217022137

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.35120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,9S,10R,12R,13R,14S,19S,20R)-12,20-dihydroxy-6-(2-hydroxypropan-2-yl)-1,9,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    7.1561    0.2942    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.0962    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8631   -1.2901    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    0.9953    1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.4143   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8331   -0.4692   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.7184   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.7131   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8432   -1.9934    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.4871    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8883    0.6380    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.7617    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.0086    0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2285   -1.3053    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.4345    2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2706   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4052   -1.1473   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.3582   -1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4964   -1.1782   -2.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.1368   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0120    0.2840   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886    1.6873   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.5255   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -0.4517   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.0707   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1802    0.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2787    1.5451    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   -0.8042    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.1599    0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7132    0.1180    1.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4461    0.7627    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.9514    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    0.7006    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4140    2.0677   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -0.6299   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    1.1413   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    0.3893    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -2.0771    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -1.6058    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.3385    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.9130    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.4287   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.0373   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.4634   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.1139   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.6976   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.4979   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.6842   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.9572    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    1.3817   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.0925    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    1.6313    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8289    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.4071    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.1795    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6707   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.1557   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.2236   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.5383   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -2.1450   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.1706   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    1.8360   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    1.7888   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.4867   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5621   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.0567   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -1.4659   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.2090   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    0.8596   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.8272   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.5324    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.2556    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    1.9987    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.3462    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.1954    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -1.6951    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.2968    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.8210    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.6169    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.8172    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    2.0323    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.2624   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.9088    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.2083   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  6
 10  5  1  0
 33 13  1  0
 16  8  1  0
 33 20  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  6
 17 57  1  0
 17 58  1  0
 18 59  1  6
 19 60  1  0
 20 61  1  1
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.156   0.294   0.049  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.779   0.096   0.731  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.863  -1.290   1.263  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.753   0.995   1.762  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.770   0.414  -0.289  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.833  -0.469  -1.520  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.398  -0.718  -1.962  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.666  -0.713  -0.642  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.843  -1.993   0.066  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.353   0.487   0.014  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.888   0.638   1.397  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.398   0.762   1.504  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.586   0.009   0.527  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.229  -1.305   1.173  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.308  -1.435   2.409  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.225  -0.271  -0.793  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.405  -1.147  -1.656  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.880  -0.358  -1.992  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.496  -1.178  -2.898  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.578  -0.137  -0.701  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.012   0.284  -0.738  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.289   1.687  -1.101  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.794  -0.526  -1.774  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.262  -0.452  -1.658  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.891  -0.071  -0.390  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.037   0.180   0.799  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.279   1.545   1.398  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.509  -0.804   1.897  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.598  -0.160   0.592  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.713   0.118   1.752  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.446   0.763   2.784  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.525   0.951   1.496  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.754   0.701   0.231  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.414   2.068  -0.344  0.00  0.00           C+0
HETATM   35  H   UNK     0       7.338  -0.630  -0.539  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.108   1.141  -0.667  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.949   0.389   0.798  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.980  -2.077   0.487  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.118  -1.606   1.982  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.848  -1.339   1.826  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.681   1.913   1.347  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.120   1.429  -0.686  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.428  -0.037  -2.350  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.266  -1.463  -1.317  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.060   0.114  -2.591  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.333  -1.698  -2.467  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.772  -2.498  -0.335  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.025  -2.684  -0.298  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.898  -1.957   1.152  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.918   1.382  -0.542  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.295  -0.093   2.132  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.285   1.631   1.778  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.049   1.829   1.555  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.156   0.407   2.558  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.100  -2.180   0.672  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.337   0.671  -1.415  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.209  -2.156  -1.335  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.930  -1.224  -2.655  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.532   0.538  -2.516  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.359  -2.145  -2.740  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.593  -1.171  -0.227  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.975   1.836  -2.156  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.414   1.789  -1.143  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.938   2.487  -0.484  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.430  -1.562  -1.667  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.505  -0.057  -2.761  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.643  -1.466  -2.012  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.692   0.209  -2.478  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.533   0.860  -0.525  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.710  -0.827  -0.164  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.624   1.532   2.448  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.471   2.256   1.323  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.145   1.999   0.828  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.308  -0.346   2.506  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.684  -1.195   2.484  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.995  -1.695   1.401  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.605  -1.297   0.490  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.357  -0.821   2.280  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.013   0.617   3.660  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.816   0.817   2.352  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.844   2.032   1.599  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.697   2.262  -0.379  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.745   2.909   0.340  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.742   2.208  -1.377  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   38   39   40                                             
CONECT    4    2   41                                                       
CONECT    5    2    6   10   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   10   16                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   11    5   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   16   33                                             
CONECT   14   13   15   55                                                  
CONECT   15   14                                                            
CONECT   16   13   17    8   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   20   59                                             
CONECT   19   18   60                                                       
CONECT   20   18   21   33   61                                             
CONECT   21   20   22   23   29                                             
CONECT   22   21   62   63   64                                             
CONECT   23   21   24   65   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   71   72   73                                             
CONECT   28   26   74   75   76                                             
CONECT   29   26   30   21   77                                             
CONECT   30   29   31   32   78                                             
CONECT   31   30   79                                                       
CONECT   32   30   33   80   81                                             
CONECT   33   32   34   13   20                                             
CONECT   34   33   82   83   84                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
    7.1561    0.2942    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.0962    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8631   -1.2901    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    0.9953    1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.4143   -0.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8331   -0.4692   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.7184   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.7131   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8432   -1.9934    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.4871    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8883    0.6380    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.7617    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.0086    0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2285   -1.3053    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.4345    2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2706   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4052   -1.1473   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.3582   -1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4964   -1.1782   -2.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.1368   -0.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0120    0.2840   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886    1.6873   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.5255   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -0.4517   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.0707   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1802    0.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2787    1.5451    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   -0.8042    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.1599    0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7132    0.1180    1.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4461    0.7627    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.9514    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    0.7006    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4140    2.0677   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -0.6299   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    1.1413   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    0.3893    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -2.0771    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -1.6058    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.3385    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.9130    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    1.4287   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.0373   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.4634   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.1139   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.6976   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.4979   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.6842   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.9572    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    1.3817   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.0925    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    1.6313    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.8289    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.4071    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.1795    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6707   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.1557   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.2236   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.5383   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -2.1450   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.1706   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    1.8360   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    1.7888   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.4867   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5621   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.0567   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -1.4659   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.2090   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    0.8596   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.8272   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.5324    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.2556    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    1.9987    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.3462    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -1.1954    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -1.6951    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.2968    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.8210    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.6169    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.8172    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    2.0323    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.2624   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.9088    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.2083   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  6
 10  5  1  0
 33 13  1  0
 16  8  1  0
 33 20  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  6
 17 57  1  0
 17 58  1  0
 18 59  1  6
 19 60  1  0
 20 61  1  1
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Rel-hopan-27-al-6b,11a,22-triol	Generator
Rel-hopan-27-al-6β,11α,22-triol	Generator

Chemical Formula

C₃₀H₅₀O₄

Average Mass

474.7260 Da

Monoisotopic Mass

474.37091 Da

IUPAC Name

(1R,2S,5S,6S,9S,10R,12R,13R,14S,19S,20R)-12,20-dihydroxy-6-(2-hydroxypropan-2-yl)-1,9,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-2-carbaldehyde

Traditional Name

(1R,2S,5S,6S,9S,10R,12R,13R,14S,19S,20R)-12,20-dihydroxy-6-(2-hydroxypropan-2-yl)-1,9,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C

InChI Identifier

InChI=1S/C30H50O4/c1-25(2)11-8-12-28(6)23(25)21(33)16-29(7)24(28)20(32)15-22-27(5)13-9-18(26(3,4)34)19(27)10-14-30(22,29)17-31/h17-24,32-34H,8-16H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,27-,28-,29+,30-/m0/s1

InChI Key

HNKBWPYYJWLMQY-ZEZQLZSKSA-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
Conoideocrella	NPAtlas	21473608
Conoideocrella tenuis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Hopanoids

Alternative Parents

Substituents

Hopane-skeleton
Triterpenoid
20-hydroxysteroid
19-oxosteroid
2-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organooxygen compound
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

triol (CHEBI:67963 )
aldehyde (CHEBI:67963 )
hopanoid (CHEBI:67963 )
pentacyclic triterpenoid (CHEBI:67963 )

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	4.27	ALOGPS
logP	4.05	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.35 m³·mol⁻¹	ChemAxon
Polarizability	55.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018029

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26348026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951632

PDB ID

Not Available

ChEBI ID

67963

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hopan-27-al-6β,11α,22-triol (NP0009903)

MOL for NP0009903 (Hopan-27-al-6β,11α,22-triol)

3D MOL for NP0009903 (Hopan-27-al-6β,11α,22-triol)

3D SDF for NP0009903 (Hopan-27-al-6β,11α,22-triol)

3D-SDF for NP0009903 (Hopan-27-al-6β,11α,22-triol)

PDB for NP0009903 (Hopan-27-al-6β,11α,22-triol)

3D PDB for NP0009903 (Hopan-27-al-6β,11α,22-triol)

SMILES for NP0009903 (Hopan-27-al-6β,11α,22-triol)

INCHI for NP0009903 (Hopan-27-al-6β,11α,22-triol)

Structure for NP0009903 (Hopan-27-al-6β,11α,22-triol)

3D Structure for NP0009903 (Hopan-27-al-6β,11α,22-triol)