NP-MRD: Showing NP-Card for Squalestatin S5 (NP0022697)

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Record Information

Version

2.0

Created at

2021-01-06 07:53:00 UTC

Updated at

2021-07-15 17:39:44 UTC

NP-MRD ID

NP0022697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Squalestatin S5

Provided By

NPAtlas

Description

Squalestatin S5 is found in Phoma sp. C2932. Based on a literature review very few articles have been published on Squalestatin S5.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 89 91  0  0  0  0            999 V2000
    8.3818   -4.7297    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -3.2796    0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7089   -3.1886   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1739   -3.5366   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -2.0501   -0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2410   -0.6647   -0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2301   -0.0952    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    0.1901   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821    1.2359    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.0553    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    3.0689    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.7755   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    2.6081   -0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2450    1.7577    0.4324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1838    2.2842    1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.9487   -0.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.9330   -4.1811    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9026   -3.3097   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    3.0417   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.2667   -0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1096    4.3488   -1.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5234    4.5682   -2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7939    5.6549   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.0061   -1.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8553    3.0384   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    3.8425   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    2.2023   -3.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.0312   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3578   -4.6840    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -3.0852    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2074   -2.1678    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1341   -0.0495   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.5292    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    3.4479    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    0.7083    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.8809    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.1678   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.0014   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    1.5823    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8751   -2.5639    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2702   -0.9203    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -2.7779    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4431   -1.0974   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.0701    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9589   -0.8019    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7599   -2.3924    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7676   -4.5738    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9505   -5.1719   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5610    4.5309    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3696    5.4893   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    6.3053    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    2.6166   -4.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

 89 91  0  0  0  0  0  0  0  0999 V2000
    8.3818   -4.7297    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -3.2796    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5251    3.4479    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    0.7083    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.8809    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.1678   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.0014   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5850    0.4361    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -2.5639    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8944    0.7730    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.9203    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -2.7779    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185   -3.2249    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -3.3065    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.0974   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.0701    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9589   -0.8019    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7599   -2.3924    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7676   -4.5738    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9505   -5.1719   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1255   -3.5763   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    4.5309    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    4.7627   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    5.4893   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    6.3053    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    2.6166   -4.5701 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  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
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 36 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  1  6
 42 43  2  0
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 41 45  1  0
 41 13  1  0
 45 16  1  0
 30 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
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  3 51  1  1
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
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 13 63  1  1
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 15 65  1  0
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 29 83  1  0
 30 84  1  0
 32 85  1  1
 35 86  1  0
 37 87  1  0
 40 88  1  0
 44 89  1  0
M  END


  Mrv1652307042108103D          

 89 91  0  0  0  0            999 V2000
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    7.8366   -3.2796    0.6502 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7089   -3.1886   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1739   -3.5366   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -2.0501   -0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2410   -0.6647   -0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2301   -0.0952    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    0.1901   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821    1.2359    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.0553    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    3.0689    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.7755   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    2.6081   -0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2450    1.7577    0.4324 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5234    4.5682   -2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7939    5.6549   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.0061   -1.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8553    3.0384   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    3.8425   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    2.2023   -3.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.0312   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -5.3213    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4732   -3.0852    1.6714 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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  3  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 32 33  1  0  0  0  0
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 32 36  1  0  0  0  0
 36 37  1  6  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
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 41 45  1  0  0  0  0
 41 13  1  0  0  0  0
 45 16  1  0  0  0  0
 30 25  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  1  0  0  0
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  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  6  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
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 32 85  1  1  0  0  0
 35 86  1  0  0  0  0
 37 87  1  0  0  0  0
 40 88  1  0  0  0  0
 44 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022697

> <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])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,17,19-20,22,25-27,35,42H,6,14-16,18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/b13-12+,21-17+/t19-,20+,22-,25+,26+,27+,31-,32+,33-/m0/s1

> <INCHI_KEY>
BVWWWQRIGQHVCP-CCUIIQSBSA-N

> <FORMULA>
C33H44O12

> <MOLECULAR_WEIGHT>
632.703

> <EXACT_MASS>
632.283276857

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51208371965318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(3E,5R)-5-benzyl-3-methylhex-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>
3.48

> <JCHEM_LOGP>
5.911106325666665

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.346383720911984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4723654665422994

> <JCHEM_PKA_STRONGEST_BASIC>
-4.03410687336438

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
160.00370000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(3E,5R)-5-benzyl-3-methylhex-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

 89 91  0  0  0  0  0  0  0  0999 V2000
    8.3818   -4.7297    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -3.2796    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -3.1886   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1739   -3.5366   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -2.0501   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -0.6647   -0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2301   -0.0952    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    0.1901   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821    1.2359    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.0553    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    3.0689    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.7755   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    2.6081   -0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2450    1.7577    0.4324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1838    2.2842    1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.9487   -0.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7970    0.7490   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    0.6384    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.5205    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -1.8682    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -0.3150    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -1.2699    1.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4288   -2.6907    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435   -1.0636    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -2.0842    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9238   -1.7747    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9575   -2.6367    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667   -3.8861    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330   -4.1811    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9026   -3.3097   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    3.0417   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.2667   -0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9770    5.3478   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    6.5185   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    5.1359   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    4.3488   -1.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5234    4.5682   -2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    5.4826   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    6.3775   -2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    5.6549   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.0061   -1.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8553    3.0384   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    3.8425   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    2.2023   -3.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.0312   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -5.3213    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638   -5.1453   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578   -4.6840    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -3.0852    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310   -2.6931    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -4.1063   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -3.1746   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062   -3.1271   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -4.6340   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -2.2126   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -2.1678    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -0.4788   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619    0.9937    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495   -0.4773    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990   -0.0205    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.0495   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.5292    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    3.4479    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    0.7083    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.8809    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.1678   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.0014   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    1.5823    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    0.4361    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -2.5639    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -2.3069   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.7581    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.7730    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.9203    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -2.7779    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185   -3.2249    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -3.3065    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.0974   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.0701    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9589   -0.8019    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7599   -2.3924    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7676   -4.5738    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9505   -5.1719   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1255   -3.5763   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    4.5309    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    4.7627   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    5.4893   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    6.3053    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    2.6166   -4.5701 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
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 16 31  1  0
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 33 35  1  0
 32 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  2  0
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 36 41  1  0
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  1 46  1  0
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 44 89  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       8.382  -4.730   0.682  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.837  -3.280   0.650  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.709  -3.189  -0.343  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.174  -3.537  -1.748  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.797  -2.050  -0.240  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.241  -0.665  -0.375  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.230  -0.095   0.554  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.996   0.190  -0.308  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.882   1.236   0.466  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.660   2.055   0.516  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.586   3.069   1.270  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.533   1.776  -0.242  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.384   2.608  -0.153  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.245   1.758   0.432  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.184   2.284   1.646  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.842   1.949  -0.605  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.797   0.749  -0.606  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.421   0.638   0.764  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.390  -0.521   0.852  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.887  -1.868   0.582  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.648  -0.315   1.142  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.729  -1.270   1.278  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.429  -2.691   1.577  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.843  -1.064   0.258  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.898  -2.084   0.484  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.924  -1.775   1.354  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.957  -2.637   1.640  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.967  -3.886   1.016  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.933  -4.181   0.148  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.903  -3.310  -0.131  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.594   3.042  -0.274  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.995   4.267  -0.387  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.977   5.348  -0.725  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.534   6.519  -0.855  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.318   5.136  -0.900  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.110   4.349  -1.399  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.523   4.568  -2.644  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.018   5.483  -1.162  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.115   6.378  -2.039  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.794   5.655  -0.031  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.850   3.006  -1.478  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.855   3.038  -2.547  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.812   3.842  -2.471  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.780   2.202  -3.645  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.120   2.031  -1.768  0.00  0.00           O+0
HETATM   46  H   UNK     0       7.713  -5.321   1.366  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.464  -5.145  -0.321  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.358  -4.684   1.194  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.473  -3.085   1.671  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.731  -2.693   0.352  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.062  -4.106  -0.074  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.486  -3.175  -2.518  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.206  -3.127  -1.827  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.274  -4.634  -1.902  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.994  -2.213  -1.035  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.207  -2.168   0.708  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.630  -0.479  -1.419  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.362   0.994   0.230  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.249  -0.477   0.526  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.899  -0.021   1.612  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.134  -0.050  -0.920  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.686   1.529   1.105  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.525   3.448   0.523  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.554   0.708   0.520  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.305   1.881   2.419  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.292  -0.168  -0.941  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.597   1.001  -1.328  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.955   1.582   0.971  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.585   0.436   1.483  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.875  -2.564   1.440  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.274  -2.307  -0.365  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.776  -1.758   0.350  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.894   0.773   1.302  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.270  -0.920   2.256  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.894  -2.778   2.554  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.418  -3.225   1.825  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.029  -3.307   0.768  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.443  -1.097  -0.782  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.318  -0.070   0.374  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.959  -0.802   1.869  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.760  -2.392   2.321  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.768  -4.574   1.226  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.950  -5.172  -0.336  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.125  -3.576  -0.807  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.561   4.531   0.620  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.763   4.763  -1.725  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.370   5.489  -2.971  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.419   6.305   0.663  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.967   2.617  -4.570  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4    5   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5    3    6   55   56                                             
CONECT    6    5    7    8   57                                             
CONECT    7    6   58   59   60                                             
CONECT    8    6    9   61                                                  
CONECT    9    8   10   62                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   41   63                                             
CONECT   14   13   15   16   64                                             
CONECT   15   14   65                                                       
CONECT   16   14   17   31   45                                             
CONECT   17   16   18   66   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   70   71   72                                             
CONECT   21   19   22   73                                                  
CONECT   22   21   23   24   74                                             
CONECT   23   22   75   76   77                                             
CONECT   24   22   25   78   79                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   80                                                  
CONECT   27   26   28   81                                                  
CONECT   28   27   29   82                                                  
CONECT   29   28   30   83                                                  
CONECT   30   29   25   84                                                  
CONECT   31   16   32                                                       
CONECT   32   31   33   36   85                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   86                                                       
CONECT   36   32   37   38   41                                             
CONECT   37   36   87                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   88                                                       
CONECT   41   36   42   45   13                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   89                                                       
CONECT   45   41   16                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   40                                                            
CONECT   89   44                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  182    0
END

RDKit          3D

89 91  0  0  0  0  0  0  0  0999 V2000
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    0.1096    4.3488   -1.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1155    6.3775   -2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    5.6549   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.0061   -1.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 41 13  1  0
 45 16  1  0
 30 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  1
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 13 63  1  1
 14 64  1  1
 15 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 20 70  1  0
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 20 72  1  0
 21 73  1  0
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 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 26 80  1  0
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 30 84  1  0
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 35 86  1  0
 37 87  1  0
 40 88  1  0
 44 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,4S,5R,6R,7R)-1-[(3E)-5-Benzyl-3-methylhex-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

C₃₃H₄₄O₁₂

Average Mass

632.7030 Da

Monoisotopic Mass

632.28328 Da

IUPAC Name

(1S,3S,4S,5R,6R,7R)-1-[(3E,5R)-5-benzyl-3-methylhex-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-methylhex-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(C)=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/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,17,19-20,22,25-27,35,42H,6,14-16,18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/b13-12+,21-17+/t19-,20+,22?,25+,26+,27+,31-,32+,33-/m0/s1

InChI Key

BVWWWQRIGQHVCP-CCUIIQSBSA-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	3.48	ALOGPS
logP	5.91	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	160 m³·mol⁻¹	ChemAxon
Polarizability	67.51 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

NPA009398

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585705

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Squalestatin S5 (NP0022697)

MOL for NP0022697 (Squalestatin S5)

3D MOL for NP0022697 (Squalestatin S5)

3D SDF for NP0022697 (Squalestatin S5)

3D-SDF for NP0022697 (Squalestatin S5)

PDB for NP0022697 (Squalestatin S5)

3D PDB for NP0022697 (Squalestatin S5)

SMILES for NP0022697 (Squalestatin S5)

INCHI for NP0022697 (Squalestatin S5)

Structure for NP0022697 (Squalestatin S5)

3D Structure for NP0022697 (Squalestatin S5)