NP-MRD: Showing NP-Card for hirsutalin L (NP0042188)

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Record Information

Version

2.0

Created at

2021-06-20 23:54:49 UTC

Updated at

2021-06-30 00:17:08 UTC

NP-MRD ID

NP0042188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hirsutalin L

Provided By

JEOL Database JEOL Logo

Description

hirsutalin L is found in Cladiella hirsuta. hirsutalin L was first documented in 2013 (Chen, B.-W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101543D          

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M  END

     RDKit          3D

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    0.6448    0.1874   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.1602   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.0133   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.0926   -3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -3.0634   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 31 32  1  0
 15 16  1  0
 14  9  1  0
  9  8  1  0
  8 18  1  0
 18 16  1  0
  8  7  1  0
  7 19  1  0
 18  4  1  0
 24 27  1  0
  4  3  1  0
 21 22  1  0
  3  2  1  0
  2 35  1  0
 27 28  1  0
  9 10  1  0
 24 25  1  0
 10 12  1  0
 28 29  2  0
 12 13  1  0
 25 26  1  0
 19 20  1  0
 19 21  1  1
  7  6  1  0
 10 11  1  0
 19 33  1  0
 18 58  1  1
 33 34  1  0
  7 42  1  6
 34 35  1  0
  9 44  1  6
 15 14  1  0
  8 43  1  1
 28 30  1  0
 16 17  2  3
  4  6  1  0
 35 36  1  0
 22 23  2  0
  2  1  2  3
 30 31  1  0
  4  5  1  6
 24 62  1  6
 25 63  1  0
 25 64  1  0
 30 68  1  0
 30 69  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  6
 15 54  1  0
 15 55  1  0
 14 52  1  0
 14 53  1  0
  3 39  1  0
  3 40  1  0
 10 45  1  6
 12 49  1  0
 12 50  1  0
 13 51  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 17 56  1  0
 17 57  1  0
 36 80  1  0
  1 37  1  0
  1 38  1  0
  5 41  1  0
M  END


  Mrv1652306212101543D          

 80 82  0  0  0  0            999 V2000
   -2.3486   -2.6279   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.6848   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -3.7238   -1.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1273   -3.1501   -0.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1212   -4.0965   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -2.0084   -1.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9183   -0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2875   -1.5158    0.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7891   -1.9489    0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7597   -0.7171    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7953    0.0858    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -1.1022   -0.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8949   -1.7764    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.8835    1.6459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1389   -4.1152    1.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6893   -3.7159    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -4.2054    2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -2.6878    0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7878    0.2455   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6107    1.5254   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.0268    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    0.8923    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.9744    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    0.3799    1.9923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6549    0.3391    3.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2380   -0.2644    4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.2546    2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    1.1486    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.3169    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    2.1967    2.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1340    2.1654    1.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1283    3.2292    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.4150   -2.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3637   -0.2916   -2.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3739   -1.8134   -2.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5773   -2.1244   -3.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -3.2849    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -1.9205   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -4.2550   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -4.5014   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -4.2637   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -0.5407   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.8071    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.5280   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -0.0328   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.9773    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.4914    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.4286    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -1.7407   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -0.1973   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -2.0024    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -2.3444    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -3.2321    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -4.7231    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -4.7420    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -3.9044    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -4.9278    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -2.2547    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.4282   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.6841   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.4691    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.6282    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -0.2428    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.3557    3.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -0.2999    5.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    0.3280    4.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.2860    4.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    3.1790    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259    2.0133    3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073    1.1785    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    2.3205    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962    4.2309    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4325    3.0792    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256    3.1882    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.4851   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.1874   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.1602   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.0133   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.0926   -3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -3.0634   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 14  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 18  1  0  0  0  0
 18 16  1  0  0  0  0
  8  7  1  0  0  0  0
  7 19  1  0  0  0  0
 18  4  1  0  0  0  0
 24 27  1  0  0  0  0
  4  3  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
  2 35  1  0  0  0  0
 27 28  1  0  0  0  0
  9 10  1  0  0  0  0
 24 25  1  0  0  0  0
 10 12  1  0  0  0  0
 28 29  2  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
 19 33  1  0  0  0  0
 18 58  1  1  0  0  0
 33 34  1  0  0  0  0
  7 42  1  6  0  0  0
 34 35  1  0  0  0  0
  9 44  1  6  0  0  0
 15 14  1  0  0  0  0
  8 43  1  1  0  0  0
 28 30  1  0  0  0  0
 16 17  2  3  0  0  0
  4  6  1  0  0  0  0
 35 36  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  2  3  0  0  0
 30 31  1  0  0  0  0
  4  5  1  6  0  0  0
 24 62  1  6  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  6  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 10 45  1  6  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 36 80  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]2([H])[C@]1([H])[C@@]1([H])O[C@]2(O[H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]1(OC(=O)[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O8/c1-7-9-22(31)34-21(8-2)26(32)36-27(6)13-12-20(30)17(4)14-28(33)24-16(3)10-11-19(18(5)15-29)23(24)25(27)35-28/h18-21,23-25,29-30,33H,3-4,7-15H2,1-2,5-6H3/t18-,19+,20-,21+,23+,24-,25+,27+,28+/m0/s1

> <INCHI_KEY>
VWOVGUOFXMUGLR-RODNBTTBSA-N

> <FORMULA>
C28H44O8

> <MOLECULAR_WEIGHT>
508.652

> <EXACT_MASS>
508.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.47508974610868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6R,7R,8R,9R,12S)-1,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl (2R)-2-(butanoyloxy)butanoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.271458467666665

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.62642511995524

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.680584098948826

> <JCHEM_PKA_STRONGEST_BASIC>
-1.623365343142031

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
133.7831

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,7R,8R,9R,12S)-1,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl (2R)-2-(butanoyloxy)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -2.3486   -2.6279   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.6848   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -3.7238   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -3.1501   -0.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1212   -4.0965   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -2.0084   -1.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9183   -0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2875   -1.5158    0.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7891   -1.9489    0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7597   -0.7171    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7953    0.0858    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -1.1022   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949   -1.7764    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.8835    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -4.1152    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -3.7159    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -4.2054    2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -2.6878    0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7878    0.2455   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6107    1.5254   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.0268    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    0.8923    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.9744    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    0.3799    1.9923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6549    0.3391    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.2644    4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.2546    2.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    1.1486    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.3169    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    2.1967    2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340    2.1654    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1283    3.2292    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.4150   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -0.2916   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.8134   -2.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5773   -2.1244   -3.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -3.2849    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -1.9205   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -4.2550   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -4.5014   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -4.2637   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -0.5407   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.8071    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.5280   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -0.0328   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.9773    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.4914    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.4286    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -1.7407   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -0.1973   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -2.0024    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -2.3444    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -3.2321    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -4.7231    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -4.7420    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -3.9044    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -4.9278    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -2.2547    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.4282   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.6841   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.4691    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.6282    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -0.2428    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.3557    3.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -0.2999    5.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    0.3280    4.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.2860    4.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    3.1790    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259    2.0133    3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073    1.1785    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    2.3205    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962    4.2309    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4325    3.0792    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256    3.1882    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.4851   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.1874   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.1602   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.0133   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.0926   -3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -3.0634   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 31 32  1  0
 15 16  1  0
 14  9  1  0
  9  8  1  0
  8 18  1  0
 18 16  1  0
  8  7  1  0
  7 19  1  0
 18  4  1  0
 24 27  1  0
  4  3  1  0
 21 22  1  0
  3  2  1  0
  2 35  1  0
 27 28  1  0
  9 10  1  0
 24 25  1  0
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 12 13  1  0
 25 26  1  0
 19 20  1  0
 19 21  1  1
  7  6  1  0
 10 11  1  0
 19 33  1  0
 18 58  1  1
 33 34  1  0
  7 42  1  6
 34 35  1  0
  9 44  1  6
 15 14  1  0
  8 43  1  1
 28 30  1  0
 16 17  2  3
  4  6  1  0
 35 36  1  0
 22 23  2  0
  2  1  2  3
 30 31  1  0
  4  5  1  6
 24 62  1  6
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 26 65  1  0
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 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  6
 15 54  1  0
 15 55  1  0
 14 52  1  0
 14 53  1  0
  3 39  1  0
  3 40  1  0
 10 45  1  6
 12 49  1  0
 12 50  1  0
 13 51  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 17 56  1  0
 17 57  1  0
 36 80  1  0
  1 37  1  0
  1 38  1  0
  5 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.349  -2.628  -0.398  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.372  -2.685  -1.322  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -3.724  -1.230  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.127  -3.150  -0.917  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.121  -4.096  -1.289  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.364  -2.008  -1.743  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.855  -0.918  -0.947  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.288  -1.516   0.412  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.789  -1.949   0.443  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.760  -0.717   0.410  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.795   0.086   1.717  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.187  -1.102  -0.027  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.895  -1.776   1.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.041  -2.884   1.646  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.139  -4.115   1.625  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.689  -3.716   1.585  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.801  -4.205   2.467  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.303  -2.688   0.545  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.788   0.246  -0.849  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.611   1.525  -0.551  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.094  -0.027   0.273  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.997   0.892   0.716  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.224   1.974   0.192  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.676   0.380   1.992  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.655   0.339   3.135  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.238  -0.264   4.406  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.745   1.255   2.389  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.873   1.149   1.631  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.045   0.317   0.752  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.870   2.197   2.062  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.134   2.165   1.207  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.128   3.229   1.642  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.005   0.415  -2.174  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.364  -0.292  -2.357  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.374  -1.813  -2.570  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.577  -2.124  -3.291  0.00  0.00           O+0
HETATM   37  H   UNK     0      -2.366  -3.285   0.466  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.171  -1.921  -0.492  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.240  -4.255  -2.192  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.514  -4.501  -0.495  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.976  -4.264  -2.234  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.711  -0.541  -1.515  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.130  -0.807   1.232  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.987  -2.528  -0.468  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.400  -0.033  -0.366  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.421   0.977   1.595  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.211  -0.491   2.548  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.799   0.429   2.006  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.161  -1.741  -0.916  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.751  -0.197  -0.280  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.771  -2.002   0.643  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.877  -2.344   2.587  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.077  -3.232   1.652  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.354  -4.723   2.512  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.381  -4.742   0.760  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.242  -3.904   2.457  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.094  -4.928   3.223  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.350  -2.255   0.873  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.993   2.428  -0.545  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.391   1.684  -1.303  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.082   1.469   0.437  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.067  -0.628   1.811  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.226  -0.243   2.843  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.309   1.356   3.360  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.475  -0.300   5.191  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.078   0.328   4.781  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.588  -1.286   4.228  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.392   3.179   1.977  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.126   2.013   3.112  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.607   1.179   1.274  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.876   2.321   0.152  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.696   4.231   1.551  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.433   3.079   2.683  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.026   3.188   1.017  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.232   1.485  -2.285  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.645   0.187  -3.029  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.815   0.160  -3.253  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.055  -0.013  -1.555  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.562  -2.093  -3.248  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.774  -3.063  -3.140  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3   35    1                                                  
CONECT    3    4    2   39   40                                             
CONECT    4   18    3    6    5                                             
CONECT    5    4   41                                                       
CONECT    6    7    4                                                       
CONECT    7    8   19    6   42                                             
CONECT    8    9   18    7   43                                             
CONECT    9   14    8   10   44                                             
CONECT   10    9   12   11   45                                             
CONECT   11   10   46   47   48                                             
CONECT   12   10   13   49   50                                             
CONECT   13   12   51                                                       
CONECT   14    9   15   52   53                                             
CONECT   15   16   14   54   55                                             
CONECT   16   15   18   17                                                  
CONECT   17   16   56   57                                                  
CONECT   18    8   16    4   58                                             
CONECT   19    7   20   21   33                                             
CONECT   20   19   59   60   61                                             
CONECT   21   22   19                                                       
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   22   27   25   62                                             
CONECT   25   24   26   63   64                                             
CONECT   26   25   65   66   67                                             
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   68   69                                             
CONECT   31   32   30   70   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33   19   34   75   76                                             
CONECT   34   33   35   77   78                                             
CONECT   35    2   34   36   79                                             
CONECT   36   35   80                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
   -2.3486   -2.6279   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.6848   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -3.7238   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -3.1501   -0.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1212   -4.0965   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -2.0084   -1.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.9183   -0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2875   -1.5158    0.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7891   -1.9489    0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7597   -0.7171    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7953    0.0858    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -1.1022   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949   -1.7764    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.8835    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -4.1152    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -3.7159    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₈

Average Mass

508.6520 Da

Monoisotopic Mass

508.30362 Da

IUPAC Name

(1R,2R,6R,7R,8R,9R,12S)-1,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl (2R)-2-(butanoyloxy)butanoate

Traditional Name

(1R,2R,6R,7R,8R,9R,12S)-1,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl (2R)-2-(butanoyloxy)butanoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]2([H])[C@]1([H])[C@@]1([H])O[C@]2(O[H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]1(OC(=O)[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H44O8/c1-7-9-22(31)34-21(8-2)26(32)36-27(6)13-12-20(30)17(4)14-28(33)24-16(3)10-11-19(18(5)15-29)23(24)25(27)35-28/h18-21,23-25,29-30,33H,3-4,7-15H2,1-2,5-6H3/t18-,19+,20-,21+,23+,24-,25+,27+,28+/m0/s1

InChI Key

VWOVGUOFXMUGLR-RODNBTTBSA-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
Cladiella hirsuta	JEOL database	Chen, B.-W., et al, Tetrahedron 69, 2296 (2013)

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	2.63	ALOGPS
logP	3.27	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.78 m³·mol⁻¹	ChemAxon
Polarizability	55.48 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Chen, B.-W., et al. (2013). Chen, B.-W., et al, Tetrahedron 69, 2296 (2013). Tetrahedron.

Showing NP-Card for hirsutalin L (NP0042188)

MOL for NP0042188 (hirsutalin L)

3D MOL for NP0042188 (hirsutalin L)

3D SDF for NP0042188 (hirsutalin L)

3D-SDF for NP0042188 (hirsutalin L)

PDB for NP0042188 (hirsutalin L)

3D PDB for NP0042188 (hirsutalin L)

SMILES for NP0042188 (hirsutalin L)

INCHI for NP0042188 (hirsutalin L)

Structure for NP0042188 (hirsutalin L)

3D Structure for NP0042188 (hirsutalin L)