NP-MRD: Showing NP-Card for 3β-acetoxy-15α-hydroxy-22(29)-hopene (NP0010400)

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Record Information

Version

2.0

Created at

2021-01-05 19:56:03 UTC

Updated at

2021-07-15 17:05:59 UTC

NP-MRD ID

NP0010400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β-acetoxy-15α-hydroxy-22(29)-hopene

Provided By

NPAtlas

Description

3Beta-acetoxy-15alpha-hydroxy-22(29)-hopene 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). 3β-acetoxy-15α-hydroxy-22(29)-hopene is found in Hypocrella. 3β-acetoxy-15α-hydroxy-22(29)-hopene was first documented in 2011 (PMID: 21995505). Based on a literature review very few articles have been published on 3beta-acetoxy-15alpha-hydroxy-22(29)-hopene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 87 91  0  0  0  0            999 V2000
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   -5.3858    1.1455    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7404    1.2432    2.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    0.2318    1.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    0.9578    0.3149    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.2957    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    2.1124    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    1.8363   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    1.6379    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -1.3498    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.0557    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.5161    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -1.7528    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -1.7591    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    2.0971    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    1.9073    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    2.5768    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -2.8836   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -2.3959   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -1.9327   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.8869   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    1.0764   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.0375   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.8394   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.2892   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    0.4405   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.9369   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -0.8905   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.8340   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    2.1933   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    1.3421   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
  9  4  1  0
 34 13  1  0
 15  7  1  0
 34 18  1  0
 31 19  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  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  1
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  6
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
M  END


  Mrv1652307012121323D          

 87 91  0  0  0  0            999 V2000
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   -6.4477    0.2887   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366    0.3116   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    1.1455    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2522    1.2843    1.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7404    1.2432    2.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    0.2318    1.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8670   -1.0781    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    0.9177   -0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7571   -0.5457    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -0.8073   -0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6380   -2.0810   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    0.3264   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.7682   -0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1545   -0.5178   -1.9253 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2135   -0.4899   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6741    2.2042   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2675    2.2115    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    0.8343    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -1.7558    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2247    1.3421   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
  9  4  1  0  0  0  0
 34 13  1  0  0  0  0
 15  7  1  0  0  0  0
 34 18  1  0  0  0  0
 31 19  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  6  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  6  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  6  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  1  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  6  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  1  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O3/c1-19(2)21-12-15-29(6)22(21)18-26(34)32(9)25(29)11-10-24-30(7)16-14-27(35-20(3)33)28(4,5)23(30)13-17-31(24,32)8/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25-,26+,27+,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
QSVUNIKEYUWHML-GDHXYORVSA-N

> <FORMULA>
C32H52O3

> <MOLECULAR_WEIGHT>
484.765

> <EXACT_MASS>
484.391645534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.97301786835202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
6.658360824333334

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16308813622109486

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
141.5753

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -7.2059   -0.4934    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    0.2887   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366    0.3116   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    1.1455    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2522    1.2843    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    1.2432    2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    0.2318    1.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8670   -1.0781    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    0.9177   -0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7093    0.1866   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.3933   -1.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9673   -0.1477   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.2619   -0.4993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5424   -1.7336   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.3163    0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0969   -0.1496    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.4975    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -0.1888    0.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3083    0.0064    0.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7344    1.4275    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.6951    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.5133    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -0.9813    0.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6552    0.2106    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.4387    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.8055    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -0.5457    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -0.8073   -0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6380   -2.0810   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    0.3264   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.7682   -0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1545   -0.5178   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.9128   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.0635   -0.6944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1820    1.4164   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9929   -1.0780    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076   -0.6029    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -0.4899   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    1.2769   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    0.2248   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741    2.2042   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    2.2822    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    0.5452    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    2.2115    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    0.8343    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -1.7558    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -1.5754    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -1.0423    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    1.9183   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -0.8590   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    0.7182   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    1.5114   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    0.0412   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -1.9715   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -2.3432   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -2.1049   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    1.4292    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -1.2471    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    0.2273    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.5773    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    0.3149    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.2957    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    2.1124    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    1.8363   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    1.6379    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -1.3498    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.0557    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.5161    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -1.7528    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -1.7591    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    2.0971    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    1.9073    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    2.5768    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -2.8836   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -2.3959   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -1.9327   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.8869   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    1.0764   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.0375   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.8394   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.2892   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    0.4405   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.9369   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -0.8905   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.8340   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    2.1933   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    1.3421   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
  9  4  1  0
 34 13  1  0
 15  7  1  0
 34 18  1  0
 31 19  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  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  1
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  6
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 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      -7.206  -0.493   0.566  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.448   0.289  -0.162  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.737   0.312  -1.646  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.386   1.145   0.327  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.252   1.284   1.817  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.740   1.243   2.121  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.326   0.232   1.035  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.867  -1.078   1.417  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.011   0.918  -0.134  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.709   0.187  -1.355  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.203   0.393  -1.618  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.967  -0.148  -2.855  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.385  -0.262  -0.499  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.542  -1.734  -0.656  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.871   0.316   0.778  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.097  -0.150   2.001  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.285   0.498   1.788  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.823  -0.189   0.560  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.308   0.006   0.527  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.734   1.428   0.625  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.855  -0.695   1.782  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.056  -1.513   1.524  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.037  -0.981   0.538  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.655   0.211   0.866  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.985   0.439   1.067  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.460   1.806   1.416  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.757  -0.546   0.943  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.322  -0.807  -0.787  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.638  -2.081  -1.594  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.937   0.326  -1.529  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.850  -0.768  -0.629  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.155  -0.518  -1.925  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.694  -0.913  -1.715  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.083   0.064  -0.694  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.182   1.416  -1.284  0.00  0.00           C+0
HETATM   36  H   UNK     0      -7.993  -1.078   0.077  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.108  -0.603   1.621  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.213  -0.490  -2.185  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.468   1.277  -2.112  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.845   0.225  -1.809  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.674   2.204  -0.024  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.608   2.282   2.202  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.766   0.545   2.422  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.268   2.212   1.942  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.559   0.834   3.123  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.013  -1.756   1.715  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.526  -1.575   0.677  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.491  -1.042   2.361  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.481   1.918  -0.200  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.986  -0.859  -1.410  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.180   0.718  -2.235  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.103   1.511  -1.584  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.731   0.041  -3.436  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.220  -1.972  -1.715  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.866  -2.343  -0.020  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.587  -2.105  -0.617  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.655   1.429   0.710  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.940  -1.247   1.985  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.585   0.227   2.899  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.049   1.577   1.614  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.958   0.315   2.621  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.685  -1.296   0.780  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.863   2.112   0.861  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.263   1.836  -0.233  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.405   1.638   1.515  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.083  -1.350   2.253  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.107   0.056   2.577  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.722  -2.516   1.137  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.516  -1.753   2.516  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.856  -1.759   0.465  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.135   2.097   2.444  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.560   1.907   1.328  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.018   2.577   0.735  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.964  -2.884  -1.238  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.679  -2.396  -1.376  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.487  -1.933  -2.663  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.278   0.887  -2.185  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.448   1.076  -0.856  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.785  -0.038  -2.185  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.545  -1.839  -0.385  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.550  -1.289  -2.652  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.298   0.441  -2.384  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.760  -1.937  -1.248  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.224  -0.891  -2.685  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.180   1.834  -1.413  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.398   2.193  -0.704  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.225   1.342  -2.340  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    2    5    9   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8    9   15                                             
CONECT    8    7   46   47   48                                             
CONECT    9    7   10    4   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   12   13   52                                             
CONECT   12   11   53                                                       
CONECT   13   11   14   15   34                                             
CONECT   14   13   54   55   56                                             
CONECT   15   13   16    7   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   60   61                                             
CONECT   18   17   19   34   62                                             
CONECT   19   18   20   21   31                                             
CONECT   20   19   63   64   65                                             
CONECT   21   19   22   66   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   28   70                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   71   72   73                                             
CONECT   27   25                                                            
CONECT   28   23   29   30   31                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   77   78   79                                             
CONECT   31   28   32   19   80                                             
CONECT   32   31   33   81   82                                             
CONECT   33   32   34   83   84                                             
CONECT   34   33   35   13   18                                             
CONECT   35   34   85   86   87                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
   -7.2059   -0.4934    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    0.2887   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366    0.3116   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    1.1455    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2522    1.2843    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    1.2432    2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    0.2318    1.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8670   -1.0781    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2033    0.3933   -1.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9673   -0.1477   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.2619   -0.4993 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3083    0.0064    0.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6552    0.2106    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6852   -1.2957    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    2.1124    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    1.8363   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    1.6379    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -1.3498    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7218   -2.5161    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5600    1.9073    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    2.5768    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -2.8836   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1804    1.8340   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    2.1933   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    1.3421   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 13 14  1  1
 13 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
  9  4  1  0
 34 13  1  0
 15  7  1  0
 34 18  1  0
 31 19  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  6
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
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 11 52  1  6
 12 53  1  0
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 14 55  1  0
 14 56  1  0
 15 57  1  6
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 17 60  1  0
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 20 63  1  0
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 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
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 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3b-Acetoxy-15a-hydroxy-22(29)-hopene	Generator
3Β-acetoxy-15α-hydroxy-22(29)-hopene	Generator

Chemical Formula

C₃₂H₅₂O₃

Average Mass

484.7650 Da

Monoisotopic Mass

484.39165 Da

IUPAC Name

(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

Traditional Name

(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H52O3/c1-19(2)21-12-15-29(6)22(21)18-26(34)32(9)25(29)11-10-24-30(7)16-14-27(35-20(3)33)28(4,5)23(30)13-17-31(24,32)8/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25-,26+,27+,29+,30+,31-,32+/m1/s1

InChI Key

QSVUNIKEYUWHML-GDHXYORVSA-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
Hypocrella	NPAtlas	21995505

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
Hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Steroid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:69631 )
acetate ester (CHEBI:69631 )
hopanoid (CHEBI:69631 )
pentacyclic triterpenoid (CHEBI:69631 )

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	6.03	ALOGPS
logP	6.66	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.58 m³·mol⁻¹	ChemAxon
Polarizability	58.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000736

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28431407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56602467

PDB ID

Not Available

ChEBI ID

69631

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Sappan M, Chanthaket R, Luangsa-ard JJ, Prabpai S, Kongsaeree P: Lanostane and hopane triterpenes from the entomopathogenic fungus Hypocrella sp. BCC 14524. J Nat Prod. 2011 Oct 28;74(10):2143-50. doi: 10.1021/np200429b. Epub 2011 Oct 13. [PubMed:21995505 ]

Showing NP-Card for 3β-acetoxy-15α-hydroxy-22(29)-hopene (NP0010400)

MOL for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

3D MOL for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

3D SDF for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

3D-SDF for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

PDB for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

3D PDB for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

SMILES for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

INCHI for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

Structure for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)

3D Structure for NP0010400 (3β-acetoxy-15α-hydroxy-22(29)-hopene)