NP-MRD: Showing NP-Card for 25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid (NP0041106)

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Record Information

Version

2.0

Created at

2021-06-20 23:06:13 UTC

Updated at

2021-06-30 00:15:25 UTC

NP-MRD ID

NP0041106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid

Provided By

JEOL Database JEOL Logo

Description

3Alpha-Hydroxy-24-desisopropylcycloartane-24-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid is found in Abies holophylla. 25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid was first documented in 2012 (Xia, J.-H., et al.). Based on a literature review very few articles have been published on 3alpha-Hydroxy-24-desisopropylcycloartane-24-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101063D          

 74 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
 10  9  1  0
 20 21  1  0
  8 29  1  0
  5  6  2  0
 24 25  1  0
 16 53  1  6
 16 24  1  0
 17 18  1  6
 26 25  1  1
 27 26  1  0
 13 48  1  1
 29 30  1  1
 11 12  1  6
 13 26  1  0
 17 19  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 15 51  1  0
 15 52  1  0
 14 49  1  0
 14 50  1  0
 10 43  1  0
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 25 66  1  0
 25 67  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 20 60  1  1
  8 40  1  6
  9 41  1  0
  9 42  1  0
  3 35  1  0
  3 36  1  0
  2 34  1  1
  4 37  1  0
  4 38  1  0
  7 39  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 21 61  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END


  Mrv1652306212101063D          

 74 78  0  0  0  0            999 V2000
   -3.3042   -4.5766   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -3.3820   -1.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5925   -3.8346   -2.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9413   -4.4093   -1.7174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7493   -3.4425   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733   -3.5822    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1234   -2.3511   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -2.7082   -1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7117   -1.4867   -2.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5771   -0.4617   -2.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4492   -1.2136   -1.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3508   -1.9876   -2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -0.2973   -0.7954 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4052    0.5883   -1.6589 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2741    1.4878   -0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3061    0.6389   -0.0276 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3039    1.4538    0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0532    2.5035    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.2216    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    0.4760    1.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2193   -0.0190    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.7206    2.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7377   -1.4712    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6728   -0.5296    0.7476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4461   -0.3454    1.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2944   -1.0788    0.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0872   -2.5950    0.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3028   -3.1497   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2694   -2.1307   -0.6383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9596   -1.3568    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.2690    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -5.0720    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -5.3200   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -2.6430   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -2.9881   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -4.5874   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -4.6797   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181   -5.3345   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -1.8237   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -3.4718   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -1.8053   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -1.0174   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.3951   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.0639   -3.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -2.7483   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -1.3061   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -2.4860   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.4076   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.2141   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.0130   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    2.2065   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    2.0654   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    0.1630   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    3.3175   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    2.0574   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    2.9592    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    1.5611    2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    2.7861    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.9450    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    1.0182    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -0.5705    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -1.4206    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -0.3840    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -1.9322    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -2.2898    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.9169    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.6467    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -3.0628   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -2.9691    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -4.0005   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -3.5860    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.5761    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -2.0292    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8836    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 13 11  1  0  0  0  0
 16 17  1  0  0  0  0
 24 23  1  1  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 17  1  0  0  0  0
  8  9  1  0  0  0  0
 29 28  1  0  0  0  0
 29 11  1  0  0  0  0
 13 14  1  0  0  0  0
 26 24  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
 16 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  5  1  0  0  0  0
 11 10  1  0  0  0  0
  5  7  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
  8 29  1  0  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
 16 53  1  6  0  0  0
 16 24  1  0  0  0  0
 17 18  1  6  0  0  0
 26 25  1  1  0  0  0
 27 26  1  0  0  0  0
 13 48  1  1  0  0  0
 29 30  1  1  0  0  0
 11 12  1  6  0  0  0
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 22 63  1  0  0  0  0
 20 60  1  1  0  0  0
  8 40  1  6  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 34  1  1  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  7 39  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 21 61  1  0  0  0  0
 18 54  1  0  0  0  0
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 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(6-9-22(29)30)18-10-12-25(5)20-8-7-19-23(2,3)21(28)11-13-26(19)16-27(20,26)15-14-24(18,25)4/h17-21,28H,6-16H2,1-5H3,(H,29,30)/t17-,18-,19+,20+,21-,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
SFUNNIZAWKFFIO-KFGNOXNQSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90080353554657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]pentanoic acid

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.456843669333334

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.703201966647007

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351337709655479

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
119.09799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -3.3042   -4.5766   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -3.3820   -1.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5925   -3.8346   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413   -4.4093   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493   -3.4425   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733   -3.5822    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1234   -2.3511   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -2.7082   -1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7117   -1.4867   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.4617   -2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -1.2136   -1.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3508   -1.9876   -2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -0.2973   -0.7954 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4052    0.5883   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.4878   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    0.6389   -0.0276 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3039    1.4538    0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0532    2.5035    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.2216    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    0.4760    1.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2193   -0.0190    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.7206    2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -1.4712    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -0.5296    0.7476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4461   -0.3454    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.0788    0.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0872   -2.5950    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -3.1497   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -2.1307   -0.6383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9596   -1.3568    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.2690    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7098   -5.3200   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -2.6430   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -2.9881   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -4.5874   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -4.6797   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181   -5.3345   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -1.8237   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -3.4718   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -1.8053   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -1.0174   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.3951   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.0639   -3.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -2.7483   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -1.3061   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -2.4860   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.4076   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3132    2.7861    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.9450    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8953   -0.5705    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1627   -4.0005   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5529   -2.0292    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8836    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.304  -4.577  -0.106  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.648  -3.382  -1.003  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.593  -3.835  -2.153  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.941  -4.409  -1.717  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.749  -3.442  -0.900  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.073  -3.582   0.268  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.123  -2.351  -1.592  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.369  -2.708  -1.591  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.712  -1.487  -2.493  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.577  -0.462  -2.344  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.449  -1.214  -1.616  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.351  -1.988  -2.710  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.498  -0.297  -0.795  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.405   0.588  -1.659  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.274   1.488  -0.784  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.306   0.639  -0.028  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.304   1.454   0.869  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.053   2.503   0.012  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.589   2.222   2.001  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.351   0.476   1.487  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.219  -0.019   0.462  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.713  -0.721   2.197  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.738  -1.471   1.291  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.673  -0.530   0.748  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.446  -0.345   1.604  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.294  -1.079   0.280  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.087  -2.595   0.339  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.303  -3.150  -0.023  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.269  -2.131  -0.638  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.960  -1.357   0.525  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.747  -4.269   0.780  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.202  -5.072   0.273  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.710  -5.320  -0.647  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.186  -2.643  -0.398  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.796  -2.988  -2.818  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.078  -4.587  -2.764  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.535  -4.680  -2.599  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.818  -5.335  -1.146  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.637  -1.824  -0.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.904  -3.472  -2.228  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.804  -1.805  -3.537  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.660  -1.017  -2.206  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.931   0.395  -1.759  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.273  -0.064  -3.319  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.243  -2.748  -3.223  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.696  -1.306  -3.497  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.238  -2.486  -2.316  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.148   0.408  -0.252  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.793   1.214  -2.319  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.061  -0.013  -2.298  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.781   2.207  -1.436  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.642   2.065  -0.101  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.914   0.163  -0.813  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.391   3.317  -0.302  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.482   2.057  -0.892  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.872   2.959   0.581  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.055   1.561   2.688  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.313   2.786   2.601  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.868   2.945   1.607  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.986   1.018   2.198  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.895  -0.571   0.891  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.493  -1.421   2.520  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.191  -0.384   3.100  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.273  -1.932   0.452  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.304  -2.290   1.874  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.357  -0.917   2.523  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.020   0.647   1.708  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.833  -3.063  -0.315  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.321  -2.969   1.343  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.163  -4.000  -0.702  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.733  -3.586   0.886  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.637  -0.576   0.167  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.553  -2.029   1.153  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.246  -0.884   1.202  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    8    1   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5   39                                                       
CONECT    8    9    2   29   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10   11    9   43   44                                             
CONECT   11   13   29   10   12                                             
CONECT   12   11   45   46   47                                             
CONECT   13   11   14   48   26                                             
CONECT   14   13   15   49   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   17   15   53   24                                             
CONECT   17   16   20   18   19                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   57   58   59                                             
CONECT   20   22   17   21   60                                             
CONECT   21   20   61                                                       
CONECT   22   23   20   62   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   23   26   25   16                                             
CONECT   25   24   26   66   67                                             
CONECT   26   24   25   27   13                                             
CONECT   27   28   26   68   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   11    8   30                                             
CONECT   30   29   72   73   74                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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   -1.5771   -0.4617   -2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1476    0.4076   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.2141   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.0130   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    2.2065   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    2.0654   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    0.1630   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    3.3175   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    2.0574   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    2.9592    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    1.5611    2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    2.7861    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.9450    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    1.0182    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -0.5705    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -1.4206    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -0.3840    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -1.9322    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -2.2898    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.9169    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.6467    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -3.0628   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -2.9691    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -4.0005   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -3.5860    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.5761    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -2.0292    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8836    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 13 11  1  0
 16 17  1  0
 24 23  1  1
 23 22  1  0
 22 20  1  0
 20 17  1  0
  8  9  1  0
 29 28  1  0
 29 11  1  0
 13 14  1  0
 26 24  1  0
  3  2  1  0
  8  2  1  0
 16 15  1  0
  3  4  1  0
 15 14  1  0
  4  5  1  0
 11 10  1  0
  5  7  1  0
  2  1  1  0
 10  9  1  0
 20 21  1  0
  8 29  1  0
  5  6  2  0
 24 25  1  0
 16 53  1  6
 16 24  1  0
 17 18  1  6
 26 25  1  1
 27 26  1  0
 13 48  1  1
 29 30  1  1
 11 12  1  6
 13 26  1  0
 17 19  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 15 51  1  0
 15 52  1  0
 14 49  1  0
 14 50  1  0
 10 43  1  0
 10 44  1  0
 25 66  1  0
 25 67  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 20 60  1  1
  8 40  1  6
  9 41  1  0
  9 42  1  0
  3 35  1  0
  3 36  1  0
  2 34  1  1
  4 37  1  0
  4 38  1  0
  7 39  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 21 61  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
3a-Hydroxy-24-desisopropylcycloartane-24-Oate	Generator
3a-Hydroxy-24-desisopropylcycloartane-24-Oic acid	Generator
3alpha-Hydroxy-24-desisopropylcycloartane-24-Oate	Generator
3Α-hydroxy-24-desisopropylcycloartane-24-Oate	Generator
3Α-hydroxy-24-desisopropylcycloartane-24-Oic acid	Generator

Chemical Formula

C₂₇H₄₄O₃

Average Mass

416.6460 Da

Monoisotopic Mass

416.32905 Da

IUPAC Name

(4R)-4-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]pentanoic acid

Traditional Name

(4R)-4-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H44O3/c1-17(6-9-22(29)30)18-10-12-25(5)20-8-7-19-23(2,3)21(28)11-13-26(19)16-27(20,26)15-14-24(18,25)4/h17-21,28H,6-16H2,1-5H3,(H,29,30)/t17-,18-,19+,20+,21-,24-,25+,26-,27+/m1/s1

InChI Key

SFUNNIZAWKFFIO-KFGNOXNQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies holophylla	JEOL database	Xia, J.-H., et al, Phytochem. 74, 178 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cycloartane-skeleton
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	4.89	ALOGPS
logP	5.46	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.1 m³·mol⁻¹	ChemAxon
Polarizability	49.9 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56958606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xia, J.-H., et al. (2012). Xia, J.-H., et al, Phytochem. 74, 178 (2012). Phytochem..

Showing NP-Card for 25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid (NP0041106)

MOL for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

3D MOL for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

3D SDF for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

3D-SDF for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

PDB for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

3D PDB for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

SMILES for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

INCHI for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

Structure for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)

3D Structure for NP0041106 (25,26,27-trinor-3alpha-hydroxycycloartan-24-oic acid)