NP-MRD: Showing NP-Card for 12-hydroxysqualamine (NP0029142)

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Record Information

Version

2.0

Created at

2021-06-19 20:50:57 UTC

Updated at

2021-06-29 23:56:19 UTC

NP-MRD ID

NP0029142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxysqualamine

Provided By

JEOL Database JEOL Logo

Description

12-hydroxysqualamine is found in Squalus acanthias. 12-hydroxysqualamine was first documented in 2000 (Rao, M. N., et al.). Based on a literature review very few articles have been published on CHEMBL508952.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122503D          

109112  0  0  0  0            999 V2000
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    4.0340   -3.7175   -6.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3343   -3.2108   -7.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -2.6152   -6.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1131   -0.3533   -6.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1062    0.6530   -5.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3642    1.7947   -6.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6323    2.2060   -3.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192122503D          

109112  0  0  0  0            999 V2000
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    1.4349    3.9472   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.2673    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -1.6977   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 36  1  0  0  0  0
  2  3  1  0  0  0  0
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 37106  1  0  0  0  0
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  4 52  1  1  0  0  0
  2 48  1  1  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
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 17 72  1  0  0  0  0
 44109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029142

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42)/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32+,33+,34-/m1/s1

> <INCHI_KEY>
MLKPSUWJBRKLRQ-OLYMYDIQSA-N

> <FORMULA>
C34H65N3O6S

> <MOLECULAR_WEIGHT>
643.97

> <EXACT_MASS>
643.459407999

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.80925724221788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.011637626634969

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4024786971826506

> <JCHEM_PKA_STRONGEST_BASIC>
10.894395667266245

> <JCHEM_POLAR_SURFACE_AREA>
154.14

> <JCHEM_REFRACTIVITY>
175.94050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    3.1485   -4.3643   -8.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -3.7175   -6.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3343   -3.2108   -7.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -2.6152   -6.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7849   -1.4442   -6.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3533   -6.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.6530   -5.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3642    1.7947   -6.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    1.0784   -4.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6323    2.2060   -3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.8261   -2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    1.9445   -2.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4115    2.5210   -1.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6976    1.4224   -1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0342    0.8681   -2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.4007   -3.5534 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7200   -0.7996   -2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.5010   -3.6406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658    2.6522   -4.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    1.9069   -0.5243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6867    3.0556   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.7369   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    1.0674    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    1.5568    2.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7675    1.9063    2.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    2.2793    4.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    1.1724    5.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    1.5988    6.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.5301    7.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    0.9181    8.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.2293    9.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    0.1152   10.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    0.3406   11.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.5735   13.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    2.7225    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    2.3463    0.8882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4123    3.4660    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    3.0620   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5835    2.1199    0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -3.1863   -5.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -3.6304   -3.9137 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.9181   -3.7919   -3.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -4.6763   -3.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -2.3175   -3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -4.7458   -7.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -5.2107   -8.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.6591   -8.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -4.5180   -6.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -2.4810   -8.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959   -4.0415   -8.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -2.7419   -6.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -2.2162   -5.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.8259   -7.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.0089   -7.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.8567   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.1839   -6.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.1427   -5.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    2.3980   -6.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    1.3977   -7.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    2.4550   -6.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.1947   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    2.9955   -4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    1.7951   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    2.8388   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    3.8625   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    1.0539   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    3.3756   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.5734   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    0.0138   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.6229   -3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    0.1299   -4.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.4149   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    3.4559   -4.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    3.1168   -4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    2.2791   -5.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    2.7020   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    3.4811   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    3.8856   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.4385   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.1421    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    0.1667    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615    1.8165    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.7109    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810    2.6632    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    3.1965    4.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675    2.5283    4.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.9454    4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448    0.2542    4.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    2.5140    6.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    1.8182    6.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    0.2978    6.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    1.8156    8.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    1.1461    9.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -1.1226    9.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -0.4944    9.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.7120   11.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    1.0039   10.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.5295   11.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    1.2073   11.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.3615   13.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -0.2330   13.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    2.9777    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    3.6229    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    1.4770    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    4.3783    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    3.7064    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    3.9472   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.2673    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -1.6977   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 14  1  0
 36104  1  1
 36 37  1  0
 38 39  1  0
 37 38  1  0
  9  7  1  0
 38 13  1  0
  7  6  1  0
 14 13  1  0
  6  5  1  0
 35 36  1  0
  5  4  1  0
 20 22  1  0
  4  2  1  0
  4 40  1  0
 12 66  1  1
  2  1  1  0
 20 36  1  0
  2  3  1  0
 14 68  1  1
  7  8  1  0
 14 15  1  0
 24 25  1  0
 13 67  1  6
 25 26  1  0
 13 12  1  0
 26 27  1  0
 18 12  1  0
 27 28  1  0
 18 16  1  0
 28 29  1  0
 16 15  1  0
 29 30  1  0
 23 24  1  0
 30 31  1  0
 23 22  1  0
 31 32  1  0
 24 35  1  0
 32 33  1  0
 12 11  1  0
 33 34  1  0
 11 10  1  0
 16 17  1  0
 10  9  1  0
 41 40  1  6
  9 18  1  0
 41 42  2  0
 20 21  1  6
 41 43  2  0
 18 19  1  6
 41 44  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  1
 35102  1  0
 35103  1  0
 22 79  1  0
 22 80  1  0
 37105  1  0
 37106  1  0
 16 71  1  6
 15 69  1  0
 15 70  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 38107  1  6
 11 64  1  0
 11 65  1  0
 10 62  1  0
 10 63  1  0
  9 61  1  1
 19 73  1  0
 19 74  1  0
 19 75  1  0
 39108  1  0
  7 57  1  1
  6 55  1  0
  6 56  1  0
  5 53  1  0
  5 54  1  0
  4 52  1  1
  2 48  1  1
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 17 72  1  0
 44109  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       3.148  -4.364  -8.012  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.034  -3.717  -6.943  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.334  -3.211  -7.569  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.312  -2.615  -6.131  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.785  -1.444  -6.991  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.113  -0.353  -6.137  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.106   0.653  -5.522  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.364   1.795  -6.515  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.736   1.078  -4.072  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.632   2.206  -3.490  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.851   2.826  -2.324  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.615   1.944  -2.183  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.412   2.521  -1.419  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.698   1.422  -1.342  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.034   0.868  -2.750  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.200   0.401  -3.553  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.720  -0.800  -2.958  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.291   1.501  -3.641  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.766   2.652  -4.530  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.956   1.907  -0.524  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.687   3.056  -1.266  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.959   0.737  -0.322  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.102   1.067   0.643  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.596   1.557   2.009  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.768   1.906   2.821  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.500   2.279   4.211  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.848   1.172   5.046  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.731   1.599   6.512  0.00  0.00           C+0
HETATM   29  N   UNK     0      -3.110   0.530   7.297  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.960   0.918   8.699  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.313  -0.229   9.480  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.038   0.115  10.947  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.311   0.341  11.764  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.993   0.574  13.169  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.607   2.723   1.843  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.460   2.346   0.888  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.412   3.466   0.815  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.801   3.062  -0.026  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.583   2.120   0.705  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.178  -3.186  -5.473  0.00  0.00           O+0
HETATM   41  S   UNK     0       2.272  -3.630  -3.914  0.00  0.00           S+0
HETATM   42  O   UNK     0       0.918  -3.792  -3.428  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.260  -4.676  -3.788  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.842  -2.317  -3.179  0.00  0.00           O+0
HETATM   45  H   UNK     0       2.218  -4.746  -7.580  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.667  -5.211  -8.476  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.894  -3.659  -8.809  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.302  -4.518  -6.242  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.149  -2.481  -8.363  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.896  -4.042  -8.010  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.974  -2.742  -6.814  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.014  -2.216  -5.389  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.016  -1.826  -7.674  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.580  -1.009  -7.603  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.543  -0.857  -5.360  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.384   0.184  -6.756  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.075   0.143  -5.423  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.227   2.398  -6.218  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.597   1.398  -7.509  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.502   2.455  -6.624  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.985   0.195  -3.470  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.855   2.995  -4.212  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.589   1.795  -3.150  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.452   2.839  -1.409  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.580   3.862  -2.555  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.944   1.054  -1.623  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.021   3.376  -1.981  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.274   0.573  -0.785  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.712   0.014  -2.645  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.569   1.623  -3.334  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.146   0.130  -4.556  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.040  -1.415  -2.870  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.497   3.456  -4.656  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.140   3.117  -4.132  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.510   2.279  -5.527  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.135   2.702  -2.201  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.503   3.481  -0.677  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.022   3.886  -1.519  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.402   0.439  -1.280  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.424  -0.142   0.061  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.715   0.167   0.779  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.761   1.817   0.187  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.072   0.711   2.471  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.281   2.663   2.369  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.903   3.196   4.258  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.468   2.528   4.665  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.847   0.945   4.660  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.445   0.254   4.973  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.130   2.514   6.578  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.729   1.818   6.909  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.198   0.298   6.903  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.336   1.816   8.781  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.945   1.146   9.120  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.949  -1.123   9.427  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.357  -0.494   9.010  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.467  -0.712  11.388  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.397   1.004  11.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.972  -0.530  11.688  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.864   1.207  11.390  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.352   1.361  13.251  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.495  -0.233  13.544  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.174   2.978   2.818  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.124   3.623   1.492  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.967   1.477   1.348  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.860   4.378   0.405  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.077   3.706   1.832  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.435   3.947  -0.150  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.120   1.267   0.723  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.082  -1.698  -3.030  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   40   52                                             
CONECT    5    6    4   53   54                                             
CONECT    6    7    5   55   56                                             
CONECT    7    9    6    8   57                                             
CONECT    8    7   58   59   60                                             
CONECT    9    7   10   18   61                                             
CONECT   10   11    9   62   63                                             
CONECT   11   12   10   64   65                                             
CONECT   12   66   13   18   11                                             
CONECT   13   38   14   67   12                                             
CONECT   14   20   13   68   15                                             
CONECT   15   14   16   69   70                                             
CONECT   16   18   15   17   71                                             
CONECT   17   16   72                                                       
CONECT   18   12   16    9   19                                             
CONECT   19   18   73   74   75                                             
CONECT   20   14   22   36   21                                             
CONECT   21   20   76   77   78                                             
CONECT   22   20   23   79   80                                             
CONECT   23   24   22   81   82                                             
CONECT   24   25   23   35   83                                             
CONECT   25   24   26   84                                                  
CONECT   26   25   27   85   86                                             
CONECT   27   26   28   87   88                                             
CONECT   28   27   29   89   90                                             
CONECT   29   28   30   91                                                  
CONECT   30   29   31   92   93                                             
CONECT   31   30   32   94   95                                             
CONECT   32   31   33   96   97                                             
CONECT   33   32   34   98   99                                             
CONECT   34   33  100  101                                                  
CONECT   35   36   24  102  103                                             
CONECT   36  104   37   35   20                                             
CONECT   37   36   38  105  106                                             
CONECT   38   39   37   13  107                                             
CONECT   39   38  108                                                       
CONECT   40    4   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41  109                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   44                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    3.1485   -4.3643   -8.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -3.7175   -6.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3343   -3.2108   -7.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -2.6152   -6.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7849   -1.4442   -6.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3533   -6.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.6530   -5.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3642    1.7947   -6.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    1.0784   -4.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6323    2.2060   -3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.8261   -2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    1.9445   -2.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4115    2.5210   -1.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6976    1.4224   -1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0342    0.8681   -2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.4007   -3.5534 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7200   -0.7996   -2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.5010   -3.6406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658    2.6522   -4.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5957    1.5568    2.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0383    0.1152   10.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    0.3406   11.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4603    2.3463    0.8882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4123    3.4660    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    3.0620   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₅N₃O₆S

Average Mass

643.9700 Da

Monoisotopic Mass

643.45941 Da

IUPAC Name

{[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxy}sulfonic acid

Traditional Name

[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42)/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32+,33+,34-/m1/s1

InChI Key

MLKPSUWJBRKLRQ-OLYMYDIQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Squalus acanthias	JEOL database	Rao, M. N., et al, J. Nat. Prod., 63, 631 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Pregnane-type alkaloid
Steroidal alkaloid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Azasteroid
Alkaloid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Alcohol
Amine
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	1.93	ALOGPS
logP	2.01	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	154.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	175.94 m³·mol⁻¹	ChemAxon
Polarizability	75.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

8731536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10556147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rao, M. N., et al. (2000). Rao, M. N., et al, J. Nat. Prod., 63, 631 (2000). J. Nat. Prod..

Showing NP-Card for 12-hydroxysqualamine (NP0029142)

MOL for NP0029142 (12-hydroxysqualamine)

3D MOL for NP0029142 (12-hydroxysqualamine)

3D SDF for NP0029142 (12-hydroxysqualamine)

3D-SDF for NP0029142 (12-hydroxysqualamine)

PDB for NP0029142 (12-hydroxysqualamine)

3D PDB for NP0029142 (12-hydroxysqualamine)

SMILES for NP0029142 (12-hydroxysqualamine)

INCHI for NP0029142 (12-hydroxysqualamine)

Structure for NP0029142 (12-hydroxysqualamine)

3D Structure for NP0029142 (12-hydroxysqualamine)