NP-MRD: Showing NP-Card for Squalestatin S3 (NP0022695)

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Record Information

Version

2.0

Created at

2021-01-06 07:52:55 UTC

Updated at

2021-07-15 17:39:44 UTC

NP-MRD ID

NP0022695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Squalestatin S3

Provided By

NPAtlas

Description

Squalestatin S3 is found in Phoma sp. C2932. Based on a literature review very few articles have been published on Squalestatin S3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 91 93  0  0  0  0            999 V2000
    3.7800   -2.9605   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -1.6427   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -0.9188   -0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8141   -0.2704   -0.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0339    0.4951    0.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7573    1.4940    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    2.0444    1.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5629    2.4907    2.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    3.0214    3.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    2.2829    2.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    1.2050    2.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1862    0.2900    3.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.9843    3.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    2.8935    3.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.7401    5.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    0.3877    1.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3059   -0.5149    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.0421    3.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -1.8844    2.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.4206    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    1.2698    0.8257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4038    0.9998    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.8656    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    3.1006    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    1.4367    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    0.1709    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962   -0.6215    0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2473   -1.6627    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6737   -0.1573   -0.1066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3481    0.4730    1.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7752    1.6958    1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7787    0.8553    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6381   -0.2581    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.0277   -0.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0529    2.1929   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.8957   -2.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7764   -1.7335   -3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    0.1128   -2.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9026    0.7905   -3.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8366    1.7584   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -0.2396   -1.2534 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3624   -1.3683   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -1.2375   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.2977   -2.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   -3.5276   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -3.6665   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -2.6056   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -3.5542   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -3.5000   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.6745    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -0.1554    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.0425   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.4385   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    3.0000    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    3.0566    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.7667    4.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    2.0473    5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -2.5472    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    2.3583    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236    2.1351    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -0.4800    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739   -1.3482   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996   -1.1602    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -2.0977    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -2.4090    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8868    0.4270   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958   -1.0979   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412   -0.3170    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8017    2.5267    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5306    2.0235    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    1.5814    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2611    1.3450    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6747    1.6205   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4083   -0.5586    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1880   -1.1899   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3119    0.0725   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    0.2103   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    2.1125   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.2986   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -2.4201   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.9816   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827    0.0335   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    1.2619   -3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.6192   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    0.6857   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -0.4372   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.2592   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   -2.1664   -3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6189   -4.3434   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200   -4.6648   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -2.7346   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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  2 36  1  0  0  0  0
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 20  5  1  0  0  0  0
 47 42  1  0  0  0  0
 34  5  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
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  7 54  1  6  0  0  0
 10 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  0  0  0  0
 19 58  1  0  0  0  0
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M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    3.7800   -2.9605   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -1.6427   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -0.9188   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3836    2.0444    1.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4394    3.0214    3.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4698    1.2050    2.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108103D          

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M  END
> <DATABASE_ID>
NP0022695

> <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])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O14/c1-5-18(2)15-19(3)11-12-23(35)45-26-25(37)31(14-13-20(4)24(36)22(17-34)16-21-9-7-6-8-10-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h6-12,18-19,22,24-27,34,36-37,44H,4-5,13-17H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b12-11+/t18-,19+,22-,24-,25+,26+,27+,31-,32+,33-/m0/s1

> <INCHI_KEY>
HGNGYNVBOWLOPQ-MIDNPAMRSA-N

> <FORMULA>
C33H44O14

> <MOLECULAR_WEIGHT>
664.701

> <EXACT_MASS>
664.273106097

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.08878794202941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(4R,5S)-5-benzyl-4,6-dihydroxy-3-methylidenehexyl]-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>
1.90

> <JCHEM_LOGP>
3.4210607693333337

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.296353947668378

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.401789640361504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6378645729328127

> <JCHEM_POLAR_SURFACE_AREA>
237.57999999999996

> <JCHEM_REFRACTIVITY>
162.19959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(4R,5S)-5-benzyl-4,6-dihydroxy-3-methylidenehexyl]-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

 91 93  0  0  0  0  0  0  0  0999 V2000
    3.7800   -2.9605   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -1.6427   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -0.9188   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.2704   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    0.4951    0.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7573    1.4940    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    2.0444    1.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5629    2.4907    2.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    3.0214    3.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    2.2829    2.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    1.2050    2.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1862    0.2900    3.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.9843    3.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    2.8935    3.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.7401    5.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    0.3877    1.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3059   -0.5149    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.0421    3.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -1.8844    2.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.4206    1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    1.2698    0.8257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4038    0.9998    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.8656    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    3.1006    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    1.4367    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    0.1709    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962   -0.6215    0.0060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2473   -1.6627    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6737   -0.1573   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3481    0.4730    1.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7752    1.6958    1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7787    0.8553    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6381   -0.2581    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.0277   -0.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0529    2.1929   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.8957   -2.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7764   -1.7335   -3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    0.1128   -2.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9026    0.7905   -3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    1.7584   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -0.2396   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3624   -1.3683   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -1.2375   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.2977   -2.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   -3.5276   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -3.6665   -1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -2.6056   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -3.5542   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -3.5000   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.6745    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -0.1554    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.0425   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.4385   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    3.0000    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    3.0566    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.7667    4.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    2.0473    5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -2.5472    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    2.3583    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236    2.1351    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -0.4800    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739   -1.3482   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996   -1.1602    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -2.0977    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -2.4090    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8868    0.4270   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958   -1.0979   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412   -0.3170    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8017    2.5267    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5306    2.0235    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    1.5814    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2611    1.3450    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6747    1.6205   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4083   -0.5586    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1880   -1.1899   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3119    0.0725   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    0.2103   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    2.1125   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.2986   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -2.4201   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.9816   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827    0.0335   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    1.2619   -3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.6192   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    0.6857   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -0.4372   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.2592   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983   -2.1664   -3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6189   -4.3434   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200   -4.6648   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -2.7346   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  1
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 20  5  1  0
 47 42  1  0
 34  5  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  6
 10 55  1  0
 12 56  1  0
 15 57  1  0
 19 58  1  0
 21 59  1  1
 25 60  1  0
 26 61  1  0
 27 62  1  6
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  1
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  6
 35 78  1  0
 36 79  1  6
 37 80  1  0
 38 81  1  1
 39 82  1  0
 39 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  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       3.780  -2.961  -1.364  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.752  -1.643  -1.425  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.036  -0.919  -0.307  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.814  -0.270  -0.909  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.034   0.495   0.158  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.757   1.494   0.714  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.384   2.044   1.889  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.563   2.491   2.719  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.439   3.021   3.826  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.846   2.283   2.188  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.470   1.205   2.732  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.186   0.290   3.519  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.396   1.984   3.645  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.139   2.894   3.216  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.421   1.740   5.015  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.388   0.388   1.800  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.306  -0.515   2.536  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.253  -0.042   3.236  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.182  -1.884   2.502  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.515  -0.421   1.094  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.050   1.270   0.826  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.404   1.000   0.604  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.434   1.866   0.480  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.150   3.101   0.559  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.835   1.437   0.262  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.133   0.171   0.192  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.296  -0.622   0.006  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.247  -1.663   1.204  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.674  -0.157  -0.107  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.348   0.473   1.055  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.775   1.696   1.662  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.779   0.855   0.632  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.638  -0.258   0.197  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.221   1.028  -0.450  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.053   2.193  -1.186  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.368  -0.896  -2.523  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.776  -1.734  -3.560  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.389   0.113  -2.175  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.903   0.791  -3.454  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.837   1.758  -3.166  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.484  -0.240  -1.253  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.362  -1.368  -1.655  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.382  -1.238  -2.558  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.194  -2.298  -2.888  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.977  -3.528  -2.293  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.953  -3.667  -1.383  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.152  -2.606  -1.062  0.00  0.00           C+0
HETATM   48  H   UNK     0       4.257  -3.554  -2.099  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.313  -3.500  -0.535  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.772  -1.675   0.441  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.733  -0.155   0.107  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.198  -1.042  -1.366  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.157   0.439  -1.677  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.851   3.000   1.683  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.479   3.057   1.968  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.862   0.767   4.061  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.323   2.047   5.635  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.832  -2.547   2.814  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.953   2.358   0.977  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.624   2.135   0.129  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.191  -0.480   0.319  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.074  -1.348  -0.854  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.600  -1.160   2.117  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.264  -2.098   1.281  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.004  -2.409   0.911  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.887   0.427  -1.045  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.296  -1.098  -0.310  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.541  -0.317   1.852  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.802   2.527   0.929  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.531   2.023   2.449  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.840   1.581   2.220  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.261   1.345   1.525  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.675   1.621  -0.184  0.00  0.00           H+0
HETATM   74  H   UNK     0     -11.408  -0.559   0.978  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.188  -1.190  -0.124  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.312   0.073  -0.662  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.677   0.210  -1.047  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.821   2.112  -1.663  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.502  -0.299  -2.987  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.411  -2.420  -3.300  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.833   0.982  -1.663  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.283   0.034  -4.176  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.028   1.262  -3.920  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.360   2.619  -3.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.115   0.686  -1.123  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.063  -0.437  -0.236  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.561  -0.259  -3.026  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.998  -2.166  -3.613  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.619  -4.343  -2.559  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.820  -4.665  -0.941  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.367  -2.735  -0.331  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6   20   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   11   54                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   55                                                       
CONECT   11    7   12   13   16                                             
CONECT   12   11   56                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   57                                                       
CONECT   16   11   17   20   21                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   58                                                       
CONECT   20   16    5                                                       
CONECT   21   16   22   34   59                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   60                                                  
CONECT   26   25   27   61                                                  
CONECT   27   26   28   29   62                                             
CONECT   28   27   63   64   65                                             
CONECT   29   27   30   66   67                                             
CONECT   30   29   31   32   68                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   33   72   73                                             
CONECT   33   32   74   75   76                                             
CONECT   34   21   35    5   77                                             
CONECT   35   34   78                                                       
CONECT   36    2   37   38   79                                             
CONECT   37   36   80                                                       
CONECT   38   36   39   41   81                                             
CONECT   39   38   40   82   83                                             
CONECT   40   39   84                                                       
CONECT   41   38   42   85   86                                             
CONECT   42   41   43   47                                                  
CONECT   43   42   44   87                                                  
CONECT   44   43   45   88                                                  
CONECT   45   44   46   89                                                  
CONECT   46   45   47   90                                                  
CONECT   47   46   42   91                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    7                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

91 93  0  0  0  0  0  0  0  0999 V2000
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    4.7764   -1.7335   -3.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9026    0.7905   -3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    1.7584   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -0.2396   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3816   -1.2375   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -2.2977   -2.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1915   -0.4800    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739   -1.3482   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0039   -2.4090    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8868    0.4270   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958   -1.0979   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5306    2.0235    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
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 11 16  1  0
 16 17  1  1
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 20  5  1  0
 47 42  1  0
 34  5  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  6
 10 55  1  0
 12 56  1  0
 15 57  1  0
 19 58  1  0
 21 59  1  1
 25 60  1  0
 26 61  1  0
 27 62  1  6
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  1
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  6
 35 78  1  0
 36 79  1  6
 37 80  1  0
 38 81  1  1
 39 82  1  0
 39 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,4S,5R,6R,7R)-1-(5-Benzyl-4,6-dihydroxy-3-methylidenehexyl)-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

C₃₃H₄₄O₁₄

Average Mass

664.7010 Da

Monoisotopic Mass

664.27311 Da

IUPAC Name

(1S,3S,4S,5R,6R,7R)-1-[(4R,5S)-5-benzyl-4,6-dihydroxy-3-methylidenehexyl]-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-[(4R,5S)-5-benzyl-4,6-dihydroxy-3-methylidenehexyl]-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(CCC(=C)C(O)C(CO)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/C33H44O14/c1-5-18(2)15-19(3)11-12-23(35)45-26-25(37)31(14-13-20(4)24(36)22(17-34)16-21-9-7-6-8-10-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h6-12,18-19,22,24-27,34,36-37,44H,4-5,13-17H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b12-11+/t18-,19+,22?,24?,25+,26+,27+,31-,32+,33-/m0/s1

InChI Key

HGNGYNVBOWLOPQ-MIDNPAMRSA-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	1.9	ALOGPS
logP	3.42	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.58 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	162.2 m³·mol⁻¹	ChemAxon
Polarizability	68.09 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

NPA004464

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Squalestatin S3 (NP0022695)

MOL for NP0022695 (Squalestatin S3)

3D MOL for NP0022695 (Squalestatin S3)

3D SDF for NP0022695 (Squalestatin S3)

3D-SDF for NP0022695 (Squalestatin S3)

PDB for NP0022695 (Squalestatin S3)

3D PDB for NP0022695 (Squalestatin S3)

SMILES for NP0022695 (Squalestatin S3)

INCHI for NP0022695 (Squalestatin S3)

Structure for NP0022695 (Squalestatin S3)

3D Structure for NP0022695 (Squalestatin S3)