NP-MRD: Showing NP-Card for stemphone F (NP0037913)

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Record Information

Version

2.0

Created at

2021-06-20 20:43:47 UTC

Updated at

2021-06-30 00:10:24 UTC

NP-MRD ID

NP0037913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stemphone F

Provided By

JEOL Database JEOL Logo

Description

stemphone F is found in Aspergillus sp. FKI-2136. stemphone F was first documented in 2008 (Yamazaki, H., et al.). Based on a literature review very few articles have been published on (2S,3S)-2-[(2R,4S,4aS,4bS,5S,9R,10aR,12aR)-4,5,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6-oxo-9-(2-oxopropyl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122433D          

 91 94  0  0  0  0            999 V2000
   -0.1590   -7.8866   -6.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -6.7949   -5.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.8019   -4.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -5.6588   -5.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7865   -4.8741   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -5.6311   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -5.7085   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -6.1742   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -3.2907   -4.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8884   -3.0909   -5.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3322    4.3319    2.8584 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3126    2.8711   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    5.2842   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2561    3.7196    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9626   -3.1384   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -2.7993    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0
 33 31  1  0  0  0  0
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M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   -0.1590   -7.8866   -6.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122433D          

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M  END
> <DATABASE_ID>
NP0037913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]13[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C(=C([H])C2=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O10/c1-10-16(2)27(41-19(5)35)18(4)20-13-21(36)25-26(38)28-31(8,43-29(25)33(20,40)15-17(3)34)12-11-23-32(28,9)22(37)14-24(42-23)30(6,7)39/h10,13,18,22-24,26-28,37-40H,11-12,14-15H2,1-9H3/b16-10+/t18-,22-,23+,24+,26+,27+,28-,31+,32-,33+/m0/s1

> <INCHI_KEY>
SIAMAHZUVREBTB-OFCZLLEESA-N

> <FORMULA>
C33H48O10

> <MOLECULAR_WEIGHT>
604.737

> <EXACT_MASS>
604.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.73097273291154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4E)-2-[(2R,4S,4aS,4bS,5S,9R,10aR,12aR)-4,5,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6-oxo-9-(2-oxopropyl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
0.7741218456666676

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.739411247862986

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.653680832198198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006723843107043

> <JCHEM_POLAR_SURFACE_AREA>
159.82000000000002

> <JCHEM_REFRACTIVITY>
160.03270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E)-2-[(2R,4S,4aS,4bS,5S,9R,10aR,12aR)-4,5,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6-oxo-9-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   -0.1590   -7.8866   -6.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -6.7949   -5.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.8019   -4.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -5.6588   -5.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.7575   -3.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7865   -4.8741   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -5.6311   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -5.7085   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -6.1742   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -3.2907   -4.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8884   -3.0909   -5.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -2.2329   -3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -2.2873   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -1.2502   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -1.3590   -0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.0484   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    0.0240   -2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.1658   -2.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    2.3994   -1.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5569    2.8940   -2.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    3.3845   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    4.6400   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    4.2764    0.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2059    5.4760    1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    5.1944    2.7562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1900    6.5646    3.4833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5881    6.4236    4.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    7.3525    3.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    7.3476    2.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    4.3319    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    3.0951    1.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4038    2.1454    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4380   -2.4025   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -2.3832   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -8.8487   -5.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9299   -3.3530   -5.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -3.7109   -6.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -2.0500   -5.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -3.0794   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    2.6821   -3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    3.9695   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.3878   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3126    2.8711   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    5.2842   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    5.2458   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    3.7196    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    4.6498    3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    6.0167    5.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    7.4031    5.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    5.7810    5.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    7.5544    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    6.8142    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    8.3324    3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    7.2612    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    4.0099    3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    4.9276    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.6538    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    1.2709    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    3.5909   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    4.5703   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    5.0939    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.6487    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.4739   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -0.2219    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.3802   -4.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.7495   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -2.3542   -3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.4711   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -3.1384   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -2.7993    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0
 33 31  1  0
  5  3  1  0
 33 23  1  0
  3  2  2  0
  2  1  1  0
 35 36  1  0
  3  4  1  0
 19 18  1  0
 38 39  1  6
 18 17  1  0
 14 15  2  0
 16 36  1  0
 19 20  1  6
 16 17  2  0
 33 34  1  6
 30 25  1  0
 25 26  1  0
 30 31  1  0
 26 27  1  0
 25 24  1  0
 26 28  1  0
 33 35  1  0
 26 29  1  6
 23 22  1  0
 23 67  1  1
 22 21  1  0
 35 83  1  1
 16 14  1  0
 31 32  1  0
 17 38  1  0
 38 40  1  0
 38 12  1  0
 40 41  1  0
 12 13  2  0
  5  6  1  0
 13 14  1  0
  6  7  1  0
 21 19  1  0
  7  9  2  0
 12 10  1  0
  7  8  1  0
 35 19  1  0
 41 42  1  0
 10 11  1  0
 41 43  2  0
 24 23  1  0
 36 37  1  0
 30 76  1  0
 30 77  1  0
 25 68  1  1
 31 78  1  6
 22 65  1  0
 22 66  1  0
 21 63  1  0
 21 64  1  0
 36 84  1  6
 13 59  1  0
 10 55  1  6
 11 56  1  0
 11 57  1  0
 11 58  1  0
  5 51  1  1
  2 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
 39 86  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 32 79  1  0
 40 87  1  0
 40 88  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 37 85  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.159  -7.887  -6.112  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.419  -6.795  -5.123  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.412  -5.802  -4.741  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.829  -5.659  -5.233  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.064  -4.758  -3.727  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.787  -4.874  -2.565  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.291  -5.631  -1.547  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.275  -5.708  -0.420  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.806  -6.174  -1.525  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.011  -3.291  -4.255  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.888  -3.091  -5.486  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.325  -2.233  -3.191  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.473  -2.287  -2.489  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.843  -1.250  -1.503  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.864  -1.359  -0.830  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.983  -0.048  -1.390  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.152   0.024  -2.106  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.944   1.166  -2.144  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.327   2.399  -1.682  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.557   2.894  -2.845  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.499   3.385  -1.483  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.119   4.640  -0.702  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.490   4.276   0.643  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.206   5.476   1.363  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.067   5.194   2.756  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.190   6.565   3.483  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.588   6.424   4.953  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.123   7.353   3.380  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.201   7.348   2.829  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.332   4.332   2.858  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.271   3.095   1.952  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.404   2.145   2.573  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.790   3.412   0.500  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.939   4.203  -0.172  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.372   2.129  -0.316  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.456   1.046  -0.479  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.741   0.508   0.816  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.683  -1.110  -2.979  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.902  -0.539  -4.282  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.059  -1.586  -2.471  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.076  -2.135  -1.059  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.438  -2.402  -0.472  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.058  -2.383  -0.416  0.00  0.00           O+0
HETATM   44  H   UNK     0      -0.092  -8.849  -5.596  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.752  -7.740  -6.696  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.991  -7.939  -6.822  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.415  -6.838  -4.680  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.896  -4.858  -5.976  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.217  -6.574  -5.688  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.506  -5.420  -4.407  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.109  -4.956  -3.459  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.273  -6.723  -0.012  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.001  -4.993   0.358  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.287  -5.497  -0.776  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.041  -3.112  -4.583  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.930  -3.353  -5.268  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.556  -3.711  -6.324  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.869  -2.050  -5.827  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.204  -3.079  -2.608  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.072   2.682  -3.806  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.737   3.970  -2.823  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.526   2.388  -2.876  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.930   3.665  -2.453  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.313   2.871  -0.951  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.453   5.284  -1.286  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.017   5.246  -0.529  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.256   3.720   1.203  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.787   4.650   3.181  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.599   6.017   5.057  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.611   7.403   5.445  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.110   5.781   5.498  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.389   7.554   2.337  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.951   6.814   3.853  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.027   8.332   3.862  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.008   7.261   1.875  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.472   4.010   3.897  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.210   4.928   2.584  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.276   2.654   1.939  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.702   1.271   2.236  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.842   3.591  -0.262  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.690   4.570  -1.164  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.217   5.094   0.400  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.410   1.649   0.298  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.382   1.474  -0.875  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.385  -0.222   0.672  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.191   0.380  -4.132  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.770  -0.750  -2.509  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.479  -2.354  -3.131  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.008  -1.471  -0.427  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.963  -3.138  -1.086  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.331  -2.799   0.542  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   48   49   50                                             
CONECT    5   10    3    6   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7   52   53   54                                             
CONECT    9    7                                                            
CONECT   10    5   12   11   55                                             
CONECT   11   10   56   57   58                                             
CONECT   12   38   13   10                                                  
CONECT   13   12   14   59                                                  
CONECT   14   15   16   13                                                  
CONECT   15   14                                                            
CONECT   16   36   17   14                                                  
CONECT   17   18   16   38                                                  
CONECT   18   19   17                                                       
CONECT   19   18   20   21   35                                             
CONECT   20   19   60   61   62                                             
CONECT   21   22   19   63   64                                             
CONECT   22   23   21   65   66                                             
CONECT   23   33   22   67   24                                             
CONECT   24   25   23                                                       
CONECT   25   30   26   24   68                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   69   70   71                                             
CONECT   28   26   72   73   74                                             
CONECT   29   26   75                                                       
CONECT   30   25   31   76   77                                             
CONECT   31   33   30   32   78                                             
CONECT   32   31   79                                                       
CONECT   33   31   23   34   35                                             
CONECT   34   33   80   81   82                                             
CONECT   35   36   33   83   19                                             
CONECT   36   35   16   37   84                                             
CONECT   37   36   85                                                       
CONECT   38   39   17   40   12                                             
CONECT   39   38   86                                                       
CONECT   40   38   41   87   88                                             
CONECT   41   40   42   43                                                  
CONECT   42   41   89   90   91                                             
CONECT   43   41                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
 39 86  1  0
 20 60  1  0
 20 61  1  0
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 34 80  1  0
 34 81  1  0
 34 82  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 32 79  1  0
 40 87  1  0
 40 88  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 37 85  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,3S)-2-[(2R,4S,4AS,4BS,5S,9R,10ar,12ar)-4,5,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6-oxo-9-(2-oxopropyl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetic acid	Generator

Chemical Formula

C₃₃H₄₈O₁₀

Average Mass

604.7370 Da

Monoisotopic Mass

604.32475 Da

IUPAC Name

(2S,3S,4E)-2-[(2R,4S,4aS,4bS,5S,9R,10aR,12aR)-4,5,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6-oxo-9-(2-oxopropyl)-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

Traditional Name

(2S,3S,4E)-2-[(2R,4S,4aS,4bS,5S,9R,10aR,12aR)-4,5,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6-oxo-9-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhex-4-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]13[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C(=C([H])C2=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C33H48O10/c1-10-16(2)27(41-19(5)35)18(4)20-13-21(36)25-26(38)28-31(8,43-29(25)33(20,40)15-17(3)34)12-11-23-32(28,9)22(37)14-24(42-23)30(6,7)39/h10,13,18,22-24,26-28,37-40H,11-12,14-15H2,1-9H3/b16-10+/t18-,22-,23+,24+,26+,27+,28-,31+,32-,33+/m0/s1

InChI Key

SIAMAHZUVREBTB-OFCZLLEESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. FKI-2136	JEOL database	Yamazaki, H., et al, J. Antibiotics, 61, 426 (2008)

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	2.26	ALOGPS
logP	0.77	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.03 m³·mol⁻¹	ChemAxon
Polarizability	65.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25033704

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamazaki, H., et al. (2008). Yamazaki, H., et al, J. Antibiotics, 61, 426 (2008). J. Antibiotics.

Showing NP-Card for stemphone F (NP0037913)

MOL for NP0037913 (stemphone F)

3D MOL for NP0037913 (stemphone F)

3D SDF for NP0037913 (stemphone F)

3D-SDF for NP0037913 (stemphone F)

PDB for NP0037913 (stemphone F)

3D PDB for NP0037913 (stemphone F)

SMILES for NP0037913 (stemphone F)

INCHI for NP0037913 (stemphone F)

Structure for NP0037913 (stemphone F)

3D Structure for NP0037913 (stemphone F)