NP-MRD: Showing NP-Card for Jaborosalactol 19 (NP0026721)

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Record Information

Version

2.0

Created at

2021-06-19 18:32:19 UTC

Updated at

2021-06-29 23:52:26 UTC

NP-MRD ID

NP0026721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jaborosalactol 19

Provided By

JEOL Database JEOL Logo

Description

Jaborosalactol 19 is found in Jaborosa bergii. Jaborosalactol 19 was first documented in 2003 (Nicotra, V. E., et al.). Based on a literature review very few articles have been published on Jaborosalactol 19.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120323D          

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M  END

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  Mrv1652306192120323D          

 70 77  0  0  0  0            999 V2000
   -4.1964   -0.2565    4.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.9298    3.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2559   -0.2026    2.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0422   -0.9882    2.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4430   -0.3331    0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237    1.0909    1.2274 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5694    1.0021    0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9368   -0.4099    1.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8006   -1.0727    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8137   -2.4742    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.5836   -1.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3677   -1.3578   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.6219   -2.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4042    0.1553   -3.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8924    1.6167   -3.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3504    1.8614   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.8701   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    3.3204   -1.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1826    4.1327   -2.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4366    3.6114   -2.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    3.6145   -3.8381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6805    4.5989   -4.9357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    4.5534   -6.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    3.4706   -6.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    2.2149   -5.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.2092   -6.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.1955   -4.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1411    1.3048   -4.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.3040    1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -3.1196    2.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6657   -3.5443    3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.4369    3.9364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7776   -3.3260    4.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -1.5105    4.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0855   -2.3880   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9075   -0.1704   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5028    3.7388   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    3.4550   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    5.1963   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    5.6171   -4.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    4.4287   -5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    5.4406   -6.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    3.4386   -7.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.1117   -3.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    1.7919   -5.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.3413   -4.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -4.0152    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.9115    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -3.5808    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -4.2571    4.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -2.8646    5.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0  0  0  0
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 22 21  1  0  0  0  0
 11 12  1  6  0  0  0
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 27 21  1  0  0  0  0
  9  8  1  0  0  0  0
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  4 29  1  0  0  0  0
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  2  3  1  0  0  0  0
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 11  9  1  0  0  0  0
  2 34  1  0  0  0  0
 32 34  1  0  0  0  0
 17  7  1  0  0  0  0
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 31 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026721

> <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@@]1([H])C([H])([H])[C@]2([H])C3=C4C([H])([H])[C@@]5([H])O[C@]55C([H])([H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1(O[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-23-9-7-16-15(11-20-28(33-20)8-5-6-19(29)25(16,28)3)21(23)14-10-17(27(23,31)12-14)18-13-24(2)26(4,34-24)22(30)32-18/h5-6,14,16-18,20,22,30-31H,7-13H2,1-4H3/t14-,16-,17+,18+,20+,22+,23-,24-,25-,26+,27+,28+/m0/s1

> <INCHI_KEY>
PUTXXKMZSOGRTC-JPCSXPMHSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.40542206934174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,7S,12R,13S,16S,17R,18R)-17-hydroxy-18-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-12,16-dimethyl-6-oxahexacyclo[15.2.1.0^{2,16}.0^{3,13}.0^{5,7}.0^{7,12}]icosa-2,9-dien-11-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.2402443619999994

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.904914493110859

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.168468899398746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2286614203980246

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
124.35919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7S,12R,13S,16S,17R,18R)-17-hydroxy-18-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-12,16-dimethyl-6-oxahexacyclo[15.2.1.0^{2,16}.0^{3,13}.0^{5,7}.0^{7,12}]icosa-2,9-dien-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 77  0  0  0  0  0  0  0  0999 V2000
   -4.1964   -0.2565    4.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.9298    3.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2559   -0.2026    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -0.9882    2.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4430   -0.3331    0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237    1.0909    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.0021    0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9368   -0.4099    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -1.0727    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8137   -2.4742    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.5836   -1.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3677   -1.3578   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.6219   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    0.1553   -3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.6167   -3.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3504    1.8614   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.8701   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    3.3204   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    4.1327   -2.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4366    3.6114   -2.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    3.6145   -3.8381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6805    4.5989   -4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    4.5534   -6.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    3.4706   -6.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    2.2149   -5.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.2092   -6.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.1955   -4.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1411    1.3048   -4.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.3040    1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -3.1196    2.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6657   -3.5443    3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.4369    3.9364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7776   -3.3260    4.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -1.5105    4.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0390   -0.3844    3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -0.6486    5.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.0526    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.7868    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.0645    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -0.2915    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    1.3244    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    1.8610    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.7824    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.7173    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.5691    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -2.7569    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.4140   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.3880   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.9000   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.6579   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.1704   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.1881   -4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -0.4257   -3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    2.2221   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    3.7388   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    3.4550   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    5.1963   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    5.6171   -4.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    4.4287   -5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    5.4406   -6.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    3.4386   -7.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.1117   -3.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    1.7919   -5.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.3413   -4.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -4.0152    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.9115    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -3.5808    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -4.2571    4.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -2.8646    5.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  9  5  1  0
 21 19  1  0
 19 18  1  0
 18 16  1  0
 27 28  1  6
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 25 26  2  0
 22 21  1  0
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  9  8  1  0
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  4  3  1  0
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 30 32  1  0
 32  2  1  0
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  5  4  1  0
 24 23  2  0
  2  1  1  1
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 23 22  1  0
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 33 68  1  0
 33 69  1  0
 33 70  1  0
 31 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.196  -0.257   4.392  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.978  -0.930   3.842  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.256  -0.203   2.740  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.042  -0.988   2.222  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.443  -0.333   0.958  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.124   1.091   1.227  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.569   1.002   0.700  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.937  -0.410   1.146  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.801  -1.073   0.342  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.814  -2.474   0.458  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.151  -0.584  -1.114  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.368  -1.358  -1.684  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.014  -0.622  -2.150  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.404   0.155  -3.419  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.892   1.617  -3.159  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.350   1.861  -1.717  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.466   0.870  -0.813  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.505   3.320  -1.369  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.183   4.133  -2.419  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.437   3.611  -2.846  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.376   3.615  -3.838  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.680   4.599  -4.936  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.723   4.553  -6.074  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.000   3.471  -6.367  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.134   2.215  -5.590  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.625   1.209  -6.088  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.898   2.196  -4.242  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.141   1.305  -4.452  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.485  -2.304   1.857  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.835  -3.120   2.980  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.666  -3.544   3.662  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.785  -2.437   3.936  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.778  -3.326   4.620  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.131  -1.510   4.839  0.00  0.00           O+0
HETATM   35  H   UNK     0      -4.019   0.817   4.516  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.039  -0.384   3.705  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.489  -0.649   5.370  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.970  -0.053   1.921  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.950   0.787   3.097  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.271  -1.065   2.997  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.249  -0.292   0.220  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.140   1.324   2.298  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.470   1.861   0.723  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.239   1.782   1.063  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.948  -0.717   0.871  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.848  -0.569   2.227  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.021  -2.757   0.882  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.216  -1.414  -0.998  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.086  -2.388  -1.930  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.762  -0.900  -2.594  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.235  -1.658  -2.410  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.908  -0.170  -1.769  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.479   0.188  -4.070  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.146  -0.426  -3.971  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.026   2.222  -3.249  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.503   3.739  -1.211  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.052   3.455  -0.431  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.116   5.196  -2.234  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.670   5.617  -4.527  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.693   4.429  -5.321  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.635   5.441  -6.696  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.328   3.439  -7.217  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.664   1.112  -3.510  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.857   1.792  -5.126  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.899   0.341  -4.910  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.307  -4.015   2.564  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.541  -2.912   4.391  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.589  -3.581   3.931  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.300  -4.257   4.944  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.217  -2.865   5.509  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   32    3    1   34                                             
CONECT    3    4    2   38   39                                             
CONECT    4   29    3    5   40                                             
CONECT    5    6    9    4   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    8   17    6   44                                             
CONECT    8    9    7   45   46                                             
CONECT    9    5   10    8   11                                             
CONECT   10    9   47                                                       
CONECT   11   12   13   17    9                                             
CONECT   12   11   48   49   50                                             
CONECT   13   11   14   51   52                                             
CONECT   14   15   13   53   54                                             
CONECT   15   16   14   27   55                                             
CONECT   16   18   15   17                                                  
CONECT   17   16   11    7                                                  
CONECT   18   19   16   56   57                                             
CONECT   19   21   18   20   58                                             
CONECT   20   21   19                                                       
CONECT   21   19   22   27   20                                             
CONECT   22   21   23   59   60                                             
CONECT   23   24   22   61                                                  
CONECT   24   23   25   62                                                  
CONECT   25   26   27   24                                                  
CONECT   26   25                                                            
CONECT   27   28   25   21   15                                             
CONECT   28   27   63   64   65                                             
CONECT   29    4   30                                                       
CONECT   30   29   32   31   66                                             
CONECT   31   30   67                                                       
CONECT   32   30    2   33   34                                             
CONECT   33   32   68   69   70                                             
CONECT   34    2   32                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END

RDKit          3D

70 77  0  0  0  0  0  0  0  0999 V2000
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   -2.9777   -0.9298    3.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2559   -0.2026    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -0.9882    2.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4430   -0.3331    0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237    1.0909    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.0021    0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9368   -0.4099    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -1.0727    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8137   -2.4742    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.5836   -1.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3677   -1.3578   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.6219   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    0.1553   -3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.6167   -3.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3504    1.8614   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5047    3.3204   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    4.1327   -2.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4366    3.6114   -2.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6805    4.5989   -4.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    4.5534   -6.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    3.4706   -6.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1411    1.3048   -4.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.3040    1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -3.1196    2.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6657   -3.5443    3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.4369    3.9364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7776   -3.3260    4.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -1.5105    4.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    0.8170    4.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -0.3844    3.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2708   -1.0645    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -0.2915    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0209   -2.7569    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.4140   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.3880   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6932    4.4287   -5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8567    1.7919   -5.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.3413   -4.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -4.0152    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -2.9115    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -3.5808    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -4.2571    4.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -2.8646    5.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  9  5  1  0
 21 19  1  0
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 18 16  1  0
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 15 16  1  0
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  9 10  1  6
 27 21  1  0
  9  8  1  0
  7  8  1  0
  4 29  1  0
 15 14  1  0
 16 17  2  0
 11 13  1  0
 13 14  1  0
 11 17  1  0
  4  3  1  0
 29 30  1  0
 30 32  1  0
 32  2  1  0
  2  3  1  0
  5  4  1  0
 24 23  2  0
  2  1  1  1
 24 25  1  0
 32 33  1  1
 23 22  1  0
  5 41  1  6
 27 15  1  0
  4 40  1  1
 11  9  1  0
  2 34  1  0
 32 34  1  0
 17  7  1  0
 30 31  1  0
  7  6  1  0
 21 20  1  1
 19 20  1  0
 24 62  1  0
 23 61  1  0
 22 59  1  0
 22 60  1  0
 19 58  1  6
 18 56  1  0
 18 57  1  0
 15 55  1  1
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
  7 44  1  6
  6 42  1  0
  6 43  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 10 47  1  0
  8 45  1  0
  8 46  1  0
 30 66  1  6
  3 38  1  0
  3 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 31 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₆

Average Mass

468.5900 Da

Monoisotopic Mass

468.25119 Da

IUPAC Name

(1S,5R,7S,12R,13S,16S,17R,18R)-17-hydroxy-18-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-12,16-dimethyl-6-oxahexacyclo[15.2.1.0^{2,16}.0^{3,13}.0^{5,7}.0^{7,12}]icosa-2,9-dien-11-one

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@@]1([H])C([H])([H])[C@]2([H])C3=C4C([H])([H])[C@@]5([H])O[C@]55C([H])([H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1(O[H])C2([H])[H]

InChI Identifier

InChI=1S/C28H36O6/c1-23-9-7-16-15(11-20-28(33-20)8-5-6-19(29)25(16,28)3)21(23)14-10-17(27(23,31)12-14)18-13-24(2)26(4,34-24)22(30)32-18/h5-6,14,16-18,20,22,30-31H,7-13H2,1-4H3/t14-,16-,17+,18+,20+,22+,23-,24-,25-,26+,27+,28+/m0/s1

InChI Key

PUTXXKMZSOGRTC-JPCSXPMHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 bergii	JEOL database	Nicotra, V. E., et al, J. Nat. Prod. 66, 1471 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,6-epoxysteroids. These are steroid derivatives sharing two carbon atoms at the 5- and 6- positions with an epoxide ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

5,6-epoxysteroids

Direct Parent

5,6-epoxysteroids

Alternative Parents

Substituents

5,6-epoxysteroid
Norbornane monoterpenoid
Monoterpenoid
1,4-dioxepane
Cyclohexenone
Dioxepane
Oxepane
Oxane
Cyclic alcohol
Tertiary alcohol
Hemiacetal
Ketone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
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	2.75	ALOGPS
logP	2.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	124.36 m³·mol⁻¹	ChemAxon
Polarizability	51.41 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9492287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11317321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nicotra, V. E., et al. (2003). Nicotra, V. E., et al, J. Nat. Prod. 66, 1471 (2003). J. Nat. Prod..

Showing NP-Card for Jaborosalactol 19 (NP0026721)

MOL for NP0026721 (Jaborosalactol 19)

3D MOL for NP0026721 (Jaborosalactol 19)

3D SDF for NP0026721 (Jaborosalactol 19)

3D-SDF for NP0026721 (Jaborosalactol 19)

PDB for NP0026721 (Jaborosalactol 19)

3D PDB for NP0026721 (Jaborosalactol 19)

SMILES for NP0026721 (Jaborosalactol 19)

INCHI for NP0026721 (Jaborosalactol 19)

Structure for NP0026721 (Jaborosalactol 19)

3D Structure for NP0026721 (Jaborosalactol 19)