NP-MRD: Showing NP-Card for minutoside B (NP0028411)

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Record Information

Version

1.0

Created at

2021-06-19 20:18:26 UTC

Updated at

2021-06-29 23:55:11 UTC

NP-MRD ID

NP0028411

Secondary Accession Numbers

None

Natural Product Identification

Common Name

minutoside B

Provided By

JEOL Database JEOL Logo

Description

minutoside B is found in Allium albopilosum, Allium karataviense, Allium minutiflorum, Allium ostrowskianum, Anasterias antarctica and Anasterias minuta. It was first documented in 2005 (Chludil, H. D., et al.). Based on a literature review very few articles have been published on CHEMBL1207841.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122183D          

108112  0  0  0  0            999 V2000
    4.4981    0.0994    7.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    0.7397    6.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1261    1.8765    5.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.9939    5.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    1.5690    4.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    2.5041    3.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7976    3.6594    4.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5081   -0.2946    5.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    4.4981    0.0994    7.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    0.7397    6.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122183D          

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M  END
> <DATABASE_ID>
NP0028411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H59NO12S/c1-18(20(3)31(42)36-12-13-49(44,45)46)6-7-19(2)22-15-24(37)30-34(22,5)11-9-27-33(4)10-8-21(14-23(33)25(38)16-35(27,30)43)48-32-29(41)28(40)26(39)17-47-32/h6-7,18-30,32,37-41,43H,8-17H2,1-5H3,(H,36,42)(H,44,45,46)/b7-6+/t18-,19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,29-,30-,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
ZNIBBCNKCIEYFM-AFMYHDACSA-N

> <FORMULA>
C35H59NO12S

> <MOLECULAR_WEIGHT>
717.91

> <EXACT_MASS>
717.375797518

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.83280646019479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3R,4E,6R)-2,3-dimethyl-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-4-enamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.21020554566666494

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.238472300071026

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7646542483243719

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871210331911178

> <JCHEM_POLAR_SURFACE_AREA>
223.30999999999995

> <JCHEM_REFRACTIVITY>
179.62670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,3R,4E,6R)-2,3-dimethyl-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-4-enamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    4.4981    0.0994    7.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    0.7397    6.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1261    1.8765    5.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.9939    5.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    1.5690    4.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    2.5041    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6594    4.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    4.6060    3.0065 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.2990    5.7141    3.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    4.7604    1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    3.5299    2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081   -0.2946    5.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7386   -1.1008    4.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1051   -0.8160    1.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8799    0.9554   -0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6131    0.1147    0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5820    0.0939   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1742   -0.4647   -2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.5157   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.5311   -2.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4706    0.8402   -2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2806    1.4405   -1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    0.7339   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5208    1.3425   -2.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3932    2.2694   -2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    2.0730   -3.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6678    2.1466   -5.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9022    1.9457   -5.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.2964   -1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -1.4523   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -0.7749   -1.6883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4992   -1.5535   -2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -0.7595   -0.6679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7995   -2.1553   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -2.0815    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -1.2889    0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8928   -2.1184   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.4260    6.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    0.8645    7.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.6193    7.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862    1.2229    7.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.6106    4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    2.8787    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.9214    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    3.3224    4.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    4.3454    4.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    3.9908    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -1.0315    6.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431    0.8438    5.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -0.3665    4.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    1.1468    4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3100   -1.0984   -3.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.2482    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -2.7719   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.6845    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.6158    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -3.1045    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -3.0632   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -1.6048   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.3928   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
 23 22  1  0
 48 47  1  0
 48 22  1  0
 47 46  1  0
 43 45  1  0
 43 42  1  0
 28 26  1  0
 22 20  1  0
 20 19  1  0
 18 19  1  0
 18 48  1  0
 28 29  1  0
 48 49  1  6
 26 25  1  0
 42 41  1  0
 18 16  1  0
 25 23  1  0
 43 44  1  6
 45 23  1  0
 29 30  1  0
 41 30  1  0
 43 28  1  0
 30 31  1  0
 16 17  1  0
 45 46  1  0
 16 15  1  0
 32 39  1  0
  2  1  1  0
 39 37  1  0
 26 27  1  0
 15 14  2  0
 23 24  1  6
 37 35  1  0
 20 21  1  0
 14 12  1  0
 12 13  1  0
 35 34  1  0
  3  5  1  0
 12  2  1  0
  3  4  2  0
 34 33  1  0
  5  6  1  0
  2  3  1  0
  6  7  1  0
 33 32  1  0
  7  8  1  0
 35 36  1  0
  8  9  2  0
 37 38  1  0
  8 10  2  0
 32 31  1  0
  8 11  1  6
 36 89  1  0
 32 85  1  6
 35 88  1  6
 37 90  1  1
 38 91  1  0
 39 92  1  6
 34 86  1  0
 34 87  1  0
 40 93  1  0
 15 65  1  0
 14 64  1  0
 12 60  1  1
  2 53  1  1
 28 81  1  1
 26 79  1  6
 25 77  1  0
 25 78  1  0
 45101  1  1
 47104  1  0
 47105  1  0
 46102  1  0
 46103  1  0
 42 96  1  0
 42 97  1  0
 29 82  1  0
 29 83  1  0
 41 94  1  0
 41 95  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 30 84  1  1
 22 75  1  1
 20 73  1  1
 19 71  1  0
 19 72  1  0
 18 70  1  1
 49106  1  0
 49107  1  0
 49108  1  0
 16 66  1  6
 17 67  1  0
 17 68  1  0
 17 69  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 27 80  1  0
 24 76  1  0
 21 74  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 11 59  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       4.498   0.099   7.245  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.637   0.740   6.445  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.126   1.877   5.556  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.637   2.994   5.580  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.080   1.569   4.719  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.582   2.504   3.727  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.798   3.659   4.314  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.035   4.606   3.006  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.299   5.714   3.569  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.948   4.760   1.898  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.913   3.530   2.565  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.508  -0.295   5.677  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.787   0.373   5.144  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.739  -1.101   4.641  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.898  -1.060   3.306  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.092  -1.812   2.250  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.406  -3.059   2.815  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.105  -0.816   1.579  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.849   0.371   0.888  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.880   0.955  -0.152  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.411   0.846  -1.467  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.613   0.115   0.001  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.582   0.094  -1.144  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.174  -0.465  -2.311  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.129   1.516  -1.509  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.032   1.531  -2.509  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.443   2.890  -2.682  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.222   0.713  -1.980  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.471   0.840  -2.868  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.678   0.159  -2.215  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.788   0.150  -3.120  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.579   1.341  -3.060  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.281   1.440  -1.817  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.523   0.734  -1.810  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.521   1.343  -2.805  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.393   2.269  -2.145  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.800   2.073  -3.943  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.668   2.147  -5.084  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.517   1.331  -4.291  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.902   1.946  -5.437  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.374  -1.296  -1.860  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.090  -1.452  -1.042  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.844  -0.775  -1.688  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.499  -1.554  -2.982  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.359  -0.760  -0.668  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.800  -2.155  -0.165  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.892  -2.082   0.922  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.128  -1.289   0.458  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.893  -2.118  -0.601  0.00  0.00           C+0
HETATM   50  H   UNK     0       3.777  -0.426   6.612  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.943   0.865   7.800  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.895  -0.619   7.970  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.286   1.223   7.190  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.757   0.611   4.677  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.440   2.879   3.158  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.959   1.921   3.040  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.005   3.322   4.990  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.446   4.345   4.867  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.044   3.991   2.568  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.851  -1.032   6.418  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.343   0.844   5.962  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.451  -0.367   4.683  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.570   1.147   4.401  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.984  -1.764   5.060  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.661  -0.404   2.889  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.817  -2.160   1.503  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.075  -3.724   2.014  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.097  -3.648   3.430  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.536  -2.802   3.429  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.490  -0.391   2.387  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.113   1.132   1.628  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.780   0.039   0.414  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.678   2.014   0.041  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.235   1.367  -1.485  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.085   0.554   0.866  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.072  -0.069  -2.383  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.833   2.065  -0.605  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.958   2.087  -1.946  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.289   1.163  -3.489  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.307   3.368  -3.078  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.506   1.178  -1.021  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.709   1.897  -3.035  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.293   0.429  -3.869  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.944   0.686  -1.290  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.918   2.212  -3.128  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.920   0.770  -0.790  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.324  -0.316  -2.055  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.172   0.548  -3.189  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.936   2.669  -2.851  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.581   3.113  -3.670  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.083   2.404  -5.826  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.753   0.305  -4.599  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.068   1.460  -5.587  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.326  -1.904  -2.772  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.218  -1.711  -1.294  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.262  -1.024  -0.045  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.912  -2.524  -0.894  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.347  -1.613  -3.671  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.212  -2.586  -2.761  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.310  -1.098  -3.555  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.030  -0.248   0.228  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.151  -2.772  -0.998  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.054  -2.684   0.272  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.463  -1.616   1.819  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.157  -3.104   1.204  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.245  -3.063  -0.174  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.775  -1.605  -0.991  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.275  -2.393  -1.458  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1   12    3   53                                             
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    3    6   54                                                  
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   59                                                       
CONECT   12   14   13    2   60                                             
CONECT   13   12   61   62   63                                             
CONECT   14   15   12   64                                                  
CONECT   15   16   14   65                                                  
CONECT   16   18   17   15   66                                             
CONECT   17   16   67   68   69                                             
CONECT   18   19   48   16   70                                             
CONECT   19   20   18   71   72                                             
CONECT   20   22   19   21   73                                             
CONECT   21   20   74                                                       
CONECT   22   23   48   20   75                                             
CONECT   23   22   25   45   24                                             
CONECT   24   23   76                                                       
CONECT   25   26   23   77   78                                             
CONECT   26   28   25   27   79                                             
CONECT   27   26   80                                                       
CONECT   28   26   29   43   81                                             
CONECT   29   28   30   82   83                                             
CONECT   30   29   41   31   84                                             
CONECT   31   30   32                                                       
CONECT   32   39   33   31   85                                             
CONECT   33   34   32                                                       
CONECT   34   35   33   86   87                                             
CONECT   35   37   34   36   88                                             
CONECT   36   35   89                                                       
CONECT   37   39   35   38   90                                             
CONECT   38   37   91                                                       
CONECT   39   40   32   37   92                                             
CONECT   40   39   93                                                       
CONECT   41   42   30   94   95                                             
CONECT   42   43   41   96   97                                             
CONECT   43   45   42   44   28                                             
CONECT   44   43   98   99  100                                             
CONECT   45   43   23   46  101                                             
CONECT   46   47   45  102  103                                             
CONECT   47   48   46  104  105                                             
CONECT   48   47   22   18   49                                             
CONECT   49   48  106  107  108                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    4.4981    0.0994    7.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    0.7397    6.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1261    1.8765    5.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.9939    5.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    1.5690    4.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    2.5041    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6594    4.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    4.6060    3.0065 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.2990    5.7141    3.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    4.7604    1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    3.5299    2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081   -0.2946    5.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7865    0.3726    5.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -1.1008    4.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -1.0595    3.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -1.8117    2.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4061   -3.0591    2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -0.8160    1.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493    0.3713    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.9554   -0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4111    0.8455   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.1147    0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5820    0.0939   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1742   -0.4647   -2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.5157   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.5311   -2.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4426    2.8902   -2.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4706    0.8402   -2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.1587   -2.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7877    0.1503   -3.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    1.3412   -3.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2806    1.4405   -1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    0.7339   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5208    1.3425   -2.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3932    2.2694   -2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    2.0730   -3.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6678    2.1466   -5.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    1.3315   -4.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9022    1.9457   -5.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8440   -0.7749   -1.6883 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7995   -2.1553   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1277   -1.2889    0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7751   -1.6048   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.3928   -1.4579 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

C₃₅H₅₉NO₁₂S

Average Mass

717.9100 Da

Monoisotopic Mass

717.37580 Da

IUPAC Name

2-[(2S,3R,4E,6R)-2,3-dimethyl-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-4-enamido]ethane-1-sulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C35H59NO12S/c1-18(20(3)31(42)36-12-13-49(44,45)46)6-7-19(2)22-15-24(37)30-34(22,5)11-9-27-33(4)10-8-21(14-23(33)25(38)16-35(27,30)43)48-32-29(41)28(40)26(39)17-47-32/h6-7,18-30,32,37-41,43H,8-17H2,1-5H3,(H,36,42)(H,44,45,46)/b7-6+/t18-,19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,29-,30-,32+,33+,34-,35+/m1/s1

InChI Key

ZNIBBCNKCIEYFM-AFMYHDACSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Allium albopilosum	Plant	KNApSAcK
Allium karataviense	Plant	KNApSAcK
Allium minutiflorum	Plant	KNApSAcK
Allium ostrowskianum	Plant	KNApSAcK
Anasterias antarctica	LOTUS Database	35616633
Anasterias minuta	JEOL database	Chludil, H. D., et al, J. Nat. Prod. 68, 1279 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

Taurinated bile acid
Ergostane-skeleton
Steroidal glycoside
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Fatty amide
Monosaccharide
Fatty acyl
N-acyl-amine
Oxane
Cyclic alcohol
Alkanesulfonic acid
Tertiary alcohol
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Alcohol
Organonitrogen 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	0.21	ALOGPS
logP	-0.21	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-0.76	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.31 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.63 m³·mol⁻¹	ChemAxon
Polarizability	76.83 Å³	ChemAxon
Number of Rings	5	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

9854057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11679328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chludil, H. D., et al. (2005). Chludil, H. D., et al, J. Nat. Prod. 68, 1279 (2005). J. Nat. Prod..

Showing NP-Card for minutoside B (NP0028411)

MOL for NP0028411 (minutoside B)

3D MOL for NP0028411 (minutoside B)

3D SDF for NP0028411 (minutoside B)

3D-SDF for NP0028411 (minutoside B)

PDB for NP0028411 (minutoside B)

3D PDB for NP0028411 (minutoside B)

SMILES for NP0028411 (minutoside B)

INCHI for NP0028411 (minutoside B)

Structure for NP0028411 (minutoside B)

3D Structure for NP0028411 (minutoside B)