NP-MRD: Showing NP-Card for Squalestatin S8 (NP0022698)

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Record Information

Version

2.0

Created at

2021-01-06 07:53:02 UTC

Updated at

2021-07-15 17:39:44 UTC

NP-MRD ID

NP0022698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Squalestatin S8

Provided By

NPAtlas

Description

Squalestatin S8 is found in Phoma sp. C2932. Based on a literature review very few articles have been published on Squalestatin S8.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 96 98  0  0  0  0            999 V2000
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    9.1300   -2.0857   -2.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1474   -1.0755   -2.6668 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9588    0.1682   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -0.9630   -1.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8504   -0.0762   -2.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2921    1.3474   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -0.0897   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.7541   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7979    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -1.4587    1.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.1437    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -0.2238    1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0073   -0.8783    0.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3265   -2.0764    1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2318    0.3162    4.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2640    2.4309    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7429    2.1610    5.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.1416    1.7158 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3869    1.3223    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -2.3769    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   -1.5842   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3024   -0.6407   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4304    1.6903   -3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615    1.5970   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.0498   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.4544   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6306   -2.0602   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5371    1.4926    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0659    5.2135   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108103D          

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 25 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 36 92  1  1  0  0  0
 39 93  1  0  0  0  0
 41 94  1  0  0  0  0
 44 95  1  0  0  0  0
 48 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@]2(O[C@](C(=O)O[H])([C@]([H])(OC(=O)C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C(=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])N([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H47NO13/c1-6-20(2)16-21(3)12-13-26(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)15-14-25(19-36-23(5)37)18-22(4)17-24-10-8-7-9-11-24/h7-13,18,20-22,27-29,39,46H,6,14-17,19H2,1-5H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b13-12+,25-18+/t20-,21+,22+,27+,28+,29+,33-,34+,35-/m0/s1

> <INCHI_KEY>
NDUZQRAFRVUUQZ-WXXHCKTGSA-N

> <FORMULA>
C35H47NO13

> <MOLECULAR_WEIGHT>
689.755

> <EXACT_MASS>
689.304740577

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10622593103011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(3E,5R)-5-benzyl-3-(acetamidomethyl)hex-3-en-1-yl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
4.342299975333329

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.338366949141848

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.440431870591758

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3882453586163668

> <JCHEM_POLAR_SURFACE_AREA>
226.21999999999997

> <JCHEM_REFRACTIVITY>
172.87970000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(3E,5R)-5-benzyl-3-(acetamidomethyl)hex-3-en-1-yl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
    9.6453   -1.6149   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -2.0857   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474   -1.0755   -2.6668 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9588    0.1682   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -0.9630   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -0.0762   -2.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2921    1.3474   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -0.0897   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.7541   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7979    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -1.4587    1.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.1437    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -0.2238    1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0073   -0.8783    0.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3265   -2.0764    1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    0.1652    1.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0719   -0.0834   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.6389   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    0.7228    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    0.2031    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.4668   -1.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0525    0.2018   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -1.8983   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781   -2.6936   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8591   -2.6581   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1887   -3.3589   -3.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -4.1220   -4.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359   -4.1564   -3.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170   -3.4416   -2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    1.4441    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    2.8262    1.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    3.6782    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    5.0714    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275    3.2607    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.0585    2.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.1119    3.3442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2318    0.3162    4.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    0.4242    4.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.3888    5.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    1.1859    3.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2640    2.4309    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    1.1262    4.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.1317    4.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    2.1610    5.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.1416    1.7158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6905    2.2217    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    2.2740    1.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    3.1907    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.3223    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -2.3769    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   -1.5842   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782   -0.6519   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9546   -2.1649   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -3.0737   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -1.4901   -3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557   -0.2007   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930    0.8947   -3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719    0.6597   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -0.6407   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -2.0097   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -0.4050   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    1.6903   -3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615    1.5970   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.0498   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.4544   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.2986    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.8542    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.0195   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.5458    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -1.2051   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1201   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    0.5828   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.7678   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4618    0.3108    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245   -0.6119   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    1.3063   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9682    0.0692   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -0.1778   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -1.8672   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -2.4338   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6306   -2.0602   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2085   -3.3045   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5158   -4.6711   -5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -4.7633   -4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -3.4640   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    0.9380    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    1.4926    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    3.1825    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    5.2135   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    5.7984    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    5.3069    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -0.8654    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.4312    6.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    3.1303    3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    2.7300    4.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    4.0201    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 16 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  2  0
 42 44  1  0
 40 45  1  0
 45 46  1  1
 46 47  2  0
 46 48  1  0
 45 49  1  0
 45 13  1  0
 49 16  1  0
 29 24  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  6
  7 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  9 66  1  0
 13 67  1  1
 14 68  1  6
 15 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 20 74  1  0
 21 75  1  6
 22 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 36 92  1  1
 39 93  1  0
 41 94  1  0
 44 95  1  0
 48 96  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.645  -1.615  -0.702  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.130  -2.086  -2.015  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.147  -1.075  -2.667  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.959   0.168  -2.834  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.926  -0.963  -1.819  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.850  -0.076  -2.293  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.292   1.347  -2.424  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.656  -0.090  -1.393  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.639  -0.754  -0.254  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.506  -0.798   0.655  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.556  -1.459   1.747  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.309  -0.144   0.420  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.237  -0.224   1.365  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.007  -0.878   0.836  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.327  -2.076   1.416  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.149   0.165   1.069  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.072  -0.083  -0.039  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.297   0.639  -0.319  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.452   0.723   0.533  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.636   0.203   0.133  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.851  -0.467  -1.145  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.053   0.202  -1.812  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.321  -1.898  -0.798  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.578  -2.694  -2.022  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.859  -2.658  -2.549  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.189  -3.359  -3.668  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.225  -4.122  -4.292  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.936  -4.156  -3.761  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.617  -3.442  -2.627  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.491   1.444   1.833  0.00  0.00           C+0
HETATM   31  N   UNK     0      -4.021   2.826   1.652  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.720   3.678   0.754  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.309   5.071   0.522  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.728   3.261   0.120  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.577   0.059   2.348  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.656   0.112   3.344  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.232   0.316   4.696  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.459   0.424   4.904  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.356   0.389   5.768  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.388   1.186   3.159  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.264   2.431   3.343  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.468   1.126   4.127  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.230   0.132   4.214  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.743   2.161   5.029  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.773   1.142   1.716  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.690   2.222   1.333  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.807   2.274   1.906  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.415   3.191   0.384  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.387   1.322   0.925  0.00  0.00           O+0
HETATM   50  H   UNK     0       9.375  -2.377   0.081  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.772  -1.584  -0.665  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.278  -0.652  -0.356  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.955  -2.165  -2.732  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.603  -3.074  -1.917  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.954  -1.490  -3.679  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.956  -0.201  -3.273  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.593   0.895  -3.559  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.272   0.660  -1.895  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.302  -0.641  -0.790  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.551  -2.010  -1.598  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.490  -0.405  -3.316  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.430   1.690  -3.475  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.162   1.597  -1.792  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.480   2.050  -2.028  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.767   0.454  -1.660  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.530  -1.299   0.015  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.555  -0.854   2.243  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.140  -1.020  -0.255  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.483  -2.546   1.754  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.373  -1.205  -0.031  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.386  -0.120  -0.974  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.578   0.583  -1.436  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.938   1.768  -0.364  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.462   0.311   0.846  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.024  -0.612  -1.815  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.912   1.306  -1.894  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.968   0.069  -1.185  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.240  -0.178  -2.828  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.217  -1.867  -0.144  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.543  -2.434  -0.216  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.631  -2.060  -2.067  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.209  -3.305  -4.051  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.516  -4.671  -5.180  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.202  -4.763  -4.272  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.605  -3.464  -2.203  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.879   0.938   2.568  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.537   1.493   2.260  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.189   3.183   2.170  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.066   5.213  -0.559  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.091   5.798   0.822  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.367   5.307   1.085  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.110  -0.865   3.403  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.033  -0.431   6.269  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.376   3.130   3.626  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.575   2.730   4.846  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.864   4.020   0.584  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5   55                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3    6   59   60                                             
CONECT    6    5    7    8   61                                             
CONECT    7    6   62   63   64                                             
CONECT    8    6    9   65                                                  
CONECT    9    8   10   66                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   45   67                                             
CONECT   14   13   15   16   68                                             
CONECT   15   14   69                                                       
CONECT   16   14   17   35   49                                             
CONECT   17   16   18   70   71                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   20   30                                                  
CONECT   20   19   21   74                                                  
CONECT   21   20   22   23   75                                             
CONECT   22   21   76   77   78                                             
CONECT   23   21   24   79   80                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   81                                                  
CONECT   26   25   27   82                                                  
CONECT   27   26   28   83                                                  
CONECT   28   27   29   84                                                  
CONECT   29   28   24   85                                                  
CONECT   30   19   31   86   87                                             
CONECT   31   30   32   88                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   89   90   91                                             
CONECT   34   32                                                            
CONECT   35   16   36                                                       
CONECT   36   35   37   40   92                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   93                                                       
CONECT   40   36   41   42   45                                             
CONECT   41   40   94                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   95                                                       
CONECT   45   40   46   49   13                                             
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   96                                                       
CONECT   49   45   16                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   36                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   44                                                            
CONECT   96   48                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

RDKit          3D

96 98  0  0  0  0  0  0  0  0999 V2000
    9.6453   -1.6149   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -2.0857   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474   -1.0755   -2.6668 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9588    0.1682   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -0.9630   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -0.0762   -2.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2921    1.3474   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -0.0897   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.7541   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7979    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -1.4587    1.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.1437    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -0.2238    1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0073   -0.8783    0.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3265   -2.0764    1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    0.1652    1.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0719   -0.0834   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.6389   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    0.7228    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    0.2031    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.4668   -1.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0525    0.2018   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -1.8983   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781   -2.6936   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8591   -2.6581   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1887   -3.3589   -3.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -4.1220   -4.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359   -4.1564   -3.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170   -3.4416   -2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    1.4441    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    2.8262    1.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    3.6782    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    5.0714    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275    3.2607    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.0585    2.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.1119    3.3442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2318    0.3162    4.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    0.4242    4.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.3888    5.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    1.1859    3.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2640    2.4309    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    1.1262    4.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.1317    4.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    2.1610    5.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.1416    1.7158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6905    2.2217    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    2.2740    1.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    3.1907    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.3223    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -2.3769    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   -1.5842   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782   -0.6519   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9546   -2.1649   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -3.0737   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -1.4901   -3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557   -0.2007   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930    0.8947   -3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719    0.6597   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -0.6407   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -2.0097   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -0.4050   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    1.6903   -3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615    1.5970   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.0498   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.4544   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.2986    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.8542    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.0195   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.5458    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -1.2051   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1201   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    0.5828   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.7678   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4618    0.3108    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245   -0.6119   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    1.3063   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9682    0.0692   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -0.1778   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -1.8672   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -2.4338   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6306   -2.0602   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2085   -3.3045   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5158   -4.6711   -5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -4.7633   -4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -3.4640   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    0.9380    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    1.4926    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    3.1825    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    5.2135   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    5.7984    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    5.3069    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -0.8654    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.4312    6.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    3.1303    3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    2.7300    4.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    4.0201    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,4S,5R,6R,7R)-1-[(3E)-5-Benzyl-3-{[(1-hydroxyethylidene)amino]methyl}hex-3-en-1-yl]-6-{[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₃₅H₄₇NO₁₃

Average Mass

689.7550 Da

Monoisotopic Mass

689.30474 Da

IUPAC Name

(1S,3S,4S,5R,6R,7R)-1-[(3E,5R)-5-benzyl-3-(acetamidomethyl)hex-3-en-1-yl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

(1S,3S,4S,5R,6R,7R)-1-[(3E,5R)-5-benzyl-3-(acetamidomethyl)hex-3-en-1-yl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CC\C(CNC(C)=O)=C/C(C)CC3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C35H47NO13/c1-6-20(2)16-21(3)12-13-26(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)15-14-25(19-36-23(5)37)18-22(4)17-24-10-8-7-9-11-24/h7-13,18,20-22,27-29,39,46H,6,14-17,19H2,1-5H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b13-12+,25-18+/t20-,21+,22?,27+,28+,29+,33-,34+,35-/m0/s1

InChI Key

NDUZQRAFRVUUQZ-WXXHCKTGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phoma sp. C2932	NPAtlas	8071119

Chemical Taxonomy

Classification

Not classified

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	2.76	ALOGPS
logP	4.34	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.22 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	172.88 m³·mol⁻¹	ChemAxon
Polarizability	72.11 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA008404

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Squalestatin S8 (NP0022698)

MOL for NP0022698 (Squalestatin S8)

3D MOL for NP0022698 (Squalestatin S8)

3D SDF for NP0022698 (Squalestatin S8)

3D-SDF for NP0022698 (Squalestatin S8)

PDB for NP0022698 (Squalestatin S8)

3D PDB for NP0022698 (Squalestatin S8)

SMILES for NP0022698 (Squalestatin S8)

INCHI for NP0022698 (Squalestatin S8)

Structure for NP0022698 (Squalestatin S8)

3D Structure for NP0022698 (Squalestatin S8)