NP-MRD: Showing NP-Card for jaborosalactol 28 (NP0041277)

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Record Information

Version

2.0

Created at

2021-06-20 23:13:49 UTC

Updated at

2021-06-30 00:15:42 UTC

NP-MRD ID

NP0041277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jaborosalactol 28

Provided By

JEOL Database JEOL Logo

Description

Jaborosalactol 28 belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. jaborosalactol 28 is found in Jaborosa reflexa. jaborosalactol 28 was first documented in 2012 (Garcia, M. E., et al.). Based on a literature review very few articles have been published on Jaborosalactol 28.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101133D          

 77 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
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    3.1317    6.7260   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    7.5341   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    4.6349   -4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    4.8096   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 17 18  1  6
 25  5  1  0
  8  7  1  0
 23 21  1  0
 23  7  1  0
 25 26  1  0
 11 17  1  0
 28 37  1  0
  6  5  1  0
 25 23  1  0
 37 35  1  0
 23 24  1  6
 11 12  1  0
 17 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
  8 19  1  0
 15 16  2  0
  8  9  1  0
 35 33  1  0
 21 22  2  0
 26 28  1  0
 33 30  1  0
 26 27  1  0
  5  4  1  0
 30 32  1  0
 19 20  1  0
 33 32  1  0
 19 17  1  0
 35 36  1  0
 11 10  2  0
 30 31  1  1
 10  9  1  0
 33 34  1  1
  7  6  1  0
  4  2  1  0
 28 29  1  0
  2  1  1  0
 29 30  1  0
  2  3  2  0
 29 68  1  0
 29 69  1  0
 28 67  1  6
 35 76  1  6
 12 49  1  0
 12 50  1  0
 20 57  1  0
 20 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
  8 45  1  6
 19 56  1  1
 10 48  1  0
  9 46  1  0
  9 47  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
 18 53  1  0
 18 54  1  0
 18 55  1  0
 25 62  1  1
  5 41  1  6
 26 63  1  6
 14 52  1  0
 13 51  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 36 77  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306212101133D          

 77 82  0  0  0  0            999 V2000
   -3.3613    4.2806   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    3.0844   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    2.8626   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    2.2843   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    1.1085   -1.8028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8634   -0.0114   -1.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1079   -0.9967   -0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6779   -2.4188   -0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1321   -2.3747   -0.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6434   -3.7160    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -4.7800    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -6.0973    1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8090   -6.7400    2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -6.3740    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -5.2994    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -4.9609    2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -4.7257    0.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7990   -5.6409   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.2424    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2934   -3.1332    0.1103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1307   -1.6922   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -1.1751    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -0.9494   -1.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4789   -1.6296   -2.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.5921   -1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7237    1.1372   -2.1641 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0925    0.6198   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    2.6923   -2.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9979    3.4293   -0.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0836    4.9194   -1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3514    5.7372    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    5.4777   -2.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    5.4189   -2.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0485    6.7701   -2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    4.4198   -3.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5485    4.5400   -4.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.0711   -3.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    4.8140   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    3.9651    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    4.9583   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    1.3372   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -0.4847   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.3497   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -0.5643    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -2.9132   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.6894    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -1.9907   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -3.8028    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -6.7845    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -5.9490    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -7.5509    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -6.8437    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -5.7824   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -5.2350   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -6.6484   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -2.7544    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -3.5193    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -3.7055   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -1.1049   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -2.6657   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -1.6681   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.9661   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.7644   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.0495   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.4646   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.8649   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    3.0018   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    3.2061   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    3.1097   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    5.6669    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    5.3726    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    6.7935   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    7.1072   -3.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    6.7260   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    7.5341   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    4.6349   -4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    4.8096   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  6  0  0  0
 25  5  1  0  0  0  0
  8  7  1  0  0  0  0
 23 21  1  0  0  0  0
 23  7  1  0  0  0  0
 25 26  1  0  0  0  0
 11 17  1  0  0  0  0
 28 37  1  0  0  0  0
  6  5  1  0  0  0  0
 25 23  1  0  0  0  0
 37 35  1  0  0  0  0
 23 24  1  6  0  0  0
 11 12  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
  8 19  1  0  0  0  0
 15 16  2  0  0  0  0
  8  9  1  0  0  0  0
 35 33  1  0  0  0  0
 21 22  2  0  0  0  0
 26 28  1  0  0  0  0
 33 30  1  0  0  0  0
 26 27  1  0  0  0  0
  5  4  1  0  0  0  0
 30 32  1  0  0  0  0
 19 20  1  0  0  0  0
 33 32  1  0  0  0  0
 19 17  1  0  0  0  0
 35 36  1  0  0  0  0
 11 10  2  0  0  0  0
 30 31  1  1  0  0  0
 10  9  1  0  0  0  0
 33 34  1  1  0  0  0
  7  6  1  0  0  0  0
  4  2  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
  2  3  2  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 28 67  1  6  0  0  0
 35 76  1  6  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
  8 45  1  6  0  0  0
 19 56  1  1  0  0  0
 10 48  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  1  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 62  1  1  0  0  0
  5 41  1  6  0  0  0
 26 63  1  6  0  0  0
 14 52  1  0  0  0  0
 13 51  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 36 77  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]([H])(C([H])([H])[C@@]2(O[C@]12C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-15(22-14-27(3)30(6,37-27)26(34)36-22)25-21(35-16(2)31)12-19-18-11-10-17-8-7-9-23(32)28(17,4)20(18)13-24(33)29(19,25)5/h7,9-10,15,18-22,25-26,34H,8,11-14H2,1-6H3/t15-,18+,19+,20+,21-,22-,25+,26-,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
YFACJJKUGPTLJL-XKKHAXISSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.643

> <EXACT_MASS>
512.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.594619219340906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,13R,14R,15S)-14-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,15-dimethyl-3,16-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-13-yl acetate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.560497747666669

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.721212012759334

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.169318456552602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.984321137778734

> <JCHEM_POLAR_SURFACE_AREA>
102.43

> <JCHEM_REFRACTIVITY>
137.10880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,13R,14R,15S)-14-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,15-dimethyl-3,16-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
   -3.3613    4.2806   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    3.0844   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    2.8626   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    2.2843   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    1.1085   -1.8028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8634   -0.0114   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -0.9967   -0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6779   -2.4188   -0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1321   -2.3747   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -3.7160    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -4.7800    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -6.0973    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -6.7400    2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -6.3740    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -5.2994    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -4.9609    2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -4.7257    0.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7990   -5.6409   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.2424    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2934   -3.1332    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.6922   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -1.1751    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -0.9494   -1.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4789   -1.6296   -2.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.5921   -1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7237    1.1372   -2.1641 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0925    0.6198   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    2.6923   -2.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9979    3.4293   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    4.9194   -1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3514    5.7372    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    5.4777   -2.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    5.4189   -2.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0485    6.7701   -2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    4.4198   -3.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5485    4.5400   -4.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.0711   -3.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    4.8140   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    3.9651    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    4.9583   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    1.3372   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -0.4847   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.3497   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -0.5643    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -2.9132   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -1.6894    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -1.9907   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -3.8028    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -6.7845    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -5.9490    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -7.5509    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -6.8437    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -5.7824   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -5.2350   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -6.6484   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -2.7544    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -3.5193    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -3.7055   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -1.1049   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -2.6657   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -1.6681   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.9661   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.7644   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.0495   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.4646   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.8649   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    3.0018   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    3.2061   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    3.1097   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    5.6669    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    5.3726    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    6.7935   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    7.1072   -3.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    6.7260   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    7.5341   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    4.6349   -4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    4.8096   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 17 18  1  6
 25  5  1  0
  8  7  1  0
 23 21  1  0
 23  7  1  0
 25 26  1  0
 11 17  1  0
 28 37  1  0
  6  5  1  0
 25 23  1  0
 37 35  1  0
 23 24  1  6
 11 12  1  0
 17 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
  8 19  1  0
 15 16  2  0
  8  9  1  0
 35 33  1  0
 21 22  2  0
 26 28  1  0
 33 30  1  0
 26 27  1  0
  5  4  1  0
 30 32  1  0
 19 20  1  0
 33 32  1  0
 19 17  1  0
 35 36  1  0
 11 10  2  0
 30 31  1  1
 10  9  1  0
 33 34  1  1
  7  6  1  0
  4  2  1  0
 28 29  1  0
  2  1  1  0
 29 30  1  0
  2  3  2  0
 29 68  1  0
 29 69  1  0
 28 67  1  6
 35 76  1  6
 12 49  1  0
 12 50  1  0
 20 57  1  0
 20 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
  8 45  1  6
 19 56  1  1
 10 48  1  0
  9 46  1  0
  9 47  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
 18 53  1  0
 18 54  1  0
 18 55  1  0
 25 62  1  1
  5 41  1  6
 26 63  1  6
 14 52  1  0
 13 51  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 36 77  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
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      -3.361   4.281  -0.724  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.135   3.084  -1.597  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.733   2.863  -2.640  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.179   2.284  -1.049  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.840   1.109  -1.803  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.863  -0.011  -1.544  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.108  -0.997  -0.666  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.678  -2.419  -0.527  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.132  -2.375  -0.041  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.643  -3.716   0.369  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.865  -4.780   0.637  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.501  -6.097   1.026  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.809  -6.740   2.185  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.606  -6.374   2.642  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.828  -5.299   1.972  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.769  -4.961   2.499  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.328  -4.726   0.618  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.799  -5.641  -0.504  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.800  -3.242   0.465  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.293  -3.133   0.110  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.131  -1.692  -0.144  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.053  -1.175   0.480  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.664  -0.949  -1.217  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.479  -1.630  -2.586  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.454   0.592  -1.294  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.724   1.137  -2.164  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.092   0.620  -1.697  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.725   2.692  -2.281  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.998   3.429  -0.963  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.084   4.919  -1.164  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.351   5.737   0.061  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.092   5.478  -2.034  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.444   5.419  -2.557  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.049   6.770  -2.785  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.616   4.420  -3.681  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.549   4.540  -4.612  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.736   3.071  -3.225  0.00  0.00           O+0
HETATM   38  H   UNK     0      -2.419   4.814  -0.573  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.782   3.965   0.233  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.066   4.958  -1.214  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.805   1.337  -2.876  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.150  -0.485  -2.491  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.774   0.350  -1.057  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.104  -0.564   0.350  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.673  -2.913  -1.506  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.240  -1.689   0.809  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.770  -1.991  -0.846  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.727  -3.803   0.438  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.489  -6.785   0.172  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.553  -5.949   1.299  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.336  -7.551   2.682  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.141  -6.844   3.500  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.715  -5.782  -0.431  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.029  -5.235  -1.495  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.227  -6.648  -0.457  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.911  -2.754   1.447  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.329  -3.519   0.922  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.036  -3.705  -0.785  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.014  -1.105  -3.384  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.827  -2.666  -2.599  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.578  -1.668  -2.868  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.295   0.966  -0.272  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.597   0.764  -3.190  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.906   1.050  -2.290  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.170  -0.465  -1.808  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.279   0.865  -0.647  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.242   3.002  -2.692  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.222   3.206  -0.225  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.959   3.110  -0.545  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.408   5.667   0.337  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.755   5.373   0.904  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.102   6.793  -0.075  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.860   7.107  -3.810  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.132   6.726  -2.635  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.642   7.534  -2.117  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.540   4.635  -4.227  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.225   4.810  -4.086  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   25    6    4   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    8   23    6   44                                             
CONECT    8    7   19    9   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10   11    9   48                                                  
CONECT   11   17   12   10                                                  
CONECT   12   11   13   49   50                                             
CONECT   13   14   12   51                                                  
CONECT   14   15   13   52                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18   11   15   19                                             
CONECT   18   17   53   54   55                                             
CONECT   19    8   20   17   56                                             
CONECT   20   21   19   57   58                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21    7   25   24                                             
CONECT   24   23   59   60   61                                             
CONECT   25    5   26   23   62                                             
CONECT   26   25   28   27   63                                             
CONECT   27   26   64   65   66                                             
CONECT   28   37   26   29   67                                             
CONECT   29   28   30   68   69                                             
CONECT   30   33   32   31   29                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   33                                                       
CONECT   33   35   30   32   34                                             
CONECT   34   33   73   74   75                                             
CONECT   35   37   33   36   76                                             
CONECT   36   35   77                                                       
CONECT   37   28   35                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
   -3.3613    4.2806   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    3.0844   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    2.8626   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    2.2843   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    1.1085   -1.8028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8634   -0.0114   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -0.9967   -0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6779   -2.4188   -0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1321   -2.3747   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -3.7160    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -4.7800    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -6.0973    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -6.7400    2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -6.3740    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -5.2994    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -4.9609    2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -4.7257    0.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7990   -5.6409   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.2424    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2934   -3.1332    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.6922   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -1.1751    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -0.9494   -1.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4789   -1.6296   -2.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    0.5921   -1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7150   -5.7824   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2247    4.8096   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₇

Average Mass

512.6430 Da

Monoisotopic Mass

512.27740 Da

IUPAC Name

(1S,2R,10S,11S,13R,14R,15S)-14-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,15-dimethyl-3,16-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])O[C@]([H])(C([H])([H])[C@@]2(O[C@]12C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O7/c1-15(22-14-27(3)30(6,37-27)26(34)36-22)25-21(35-16(2)31)12-19-18-11-10-17-8-7-9-23(32)28(17,4)20(18)13-24(33)29(19,25)5/h7,9-10,15,18-22,25-26,34H,8,11-14H2,1-6H3/t15-,18+,19+,20+,21-,22-,25+,26-,27+,28+,29-,30-/m1/s1

InChI Key

YFACJJKUGPTLJL-XKKHAXISSA-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
Jaborosa reflexa	JEOL database	Garcia, M. E., et al, Phytochem. 76, 150 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Steroid ester
Pregnane-skeleton
1-oxosteroid
12-oxosteroid
Oxosteroid
Steroid
1,4-dioxepane
Dioxepane
Cyclohexenone
Oxane
Carboxylic acid ester
Hemiacetal
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.13	ALOGPS
logP	3.56	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.11 m³·mol⁻¹	ChemAxon
Polarizability	56.59 Å³	ChemAxon
Number of Rings	6	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

101574723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Garcia, M. E., et al. (2012). Garcia, M. E., et al, Phytochem. 76, 150 (2012). Phytochem..

Showing NP-Card for jaborosalactol 28 (NP0041277)

MOL for NP0041277 (jaborosalactol 28)

3D MOL for NP0041277 (jaborosalactol 28)

3D SDF for NP0041277 (jaborosalactol 28)

3D-SDF for NP0041277 (jaborosalactol 28)

PDB for NP0041277 (jaborosalactol 28)

3D PDB for NP0041277 (jaborosalactol 28)

SMILES for NP0041277 (jaborosalactol 28)

INCHI for NP0041277 (jaborosalactol 28)

Structure for NP0041277 (jaborosalactol 28)

3D Structure for NP0041277 (jaborosalactol 28)