NP-MRD: Showing NP-Card for globostelletin K (NP0041040)

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Record Information

Version

2.0

Created at

2021-06-20 23:03:27 UTC

Updated at

2021-06-30 00:15:19 UTC

NP-MRD ID

NP0041040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

globostelletin K

Provided By

JEOL Database JEOL Logo

Description

Globostelletin K belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. globostelletin K is found in Rhabdastrella globostellata. globostelletin K was first documented in 2012 (Li, J., et al.). Based on a literature review very few articles have been published on Globostelletin K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101033D          

 75 78  0  0  0  0            999 V2000
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    2.2643   -0.7118   -5.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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 29  4  1  0
 14 48  1  6
  4  5  2  0
  7 42  1  1
 20 21  1  0
 15 16  1  1
  5  6  1  0
  4  2  1  0
 19 56  1  1
 29 70  1  1
 14 15  1  0
  2  1  1  0
 25 26  1  0
  2  3  2  0
 23 20  1  0
 11 12  2  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 18 54  1  0
 18 55  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 17 52  1  0
 17 53  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 13 46  1  0
 13 47  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306212101033D          

 75 78  0  0  0  0            999 V2000
    2.5946   -1.8995   -6.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.7118   -5.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.2424   -5.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -0.7214   -4.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.7664   -4.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.4303   -3.7126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5561   -0.0808   -3.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1468   -0.2408   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.6609   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.0533   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    0.1501   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.0926   -1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.5808    0.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9345    0.9780    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8049   -0.0089    0.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9887   -1.4588    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.6009    1.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4223    1.4770    2.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7546    1.0614    3.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7348    1.5871    5.0840 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2498    0.7484    5.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    3.0603    5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.3698    5.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    1.9971    6.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.2718    5.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1509    0.3407    3.5771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1227    1.2592    2.8750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6730    2.7116    2.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    0.5035   -4.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0554    1.5230   -4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.7502   -5.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    3.3643   -4.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    3.6335   -6.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    4.7802   -6.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    3.0608   -6.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -1.6598   -7.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -2.7594   -5.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -2.1343   -7.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -2.7489   -5.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -2.2161   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -1.3280   -4.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.6050   -3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.4234   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.1226   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.1945   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    1.4293    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.2623    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.9458    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.8776    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.1180    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.5611    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.2048    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    1.2237    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    1.4117    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5266    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.0205    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.8389    5.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.3143    5.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.0692    6.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.7432    4.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    3.2280    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    3.3736    6.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    0.3092    5.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -0.6863    5.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -0.6840    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.6630    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    2.8272    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    3.0020    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    3.4401    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    0.9380   -3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.1928   -5.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.6922   -4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    3.6626   -5.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    4.2544   -4.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    3.7647   -7.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 27 26  1  0  0  0  0
 15 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 27 19  1  0  0  0  0
 23 24  2  0  0  0  0
  6  7  1  0  0  0  0
 20 22  1  6  0  0  0
  7 29  1  0  0  0  0
 10  8  2  0  0  0  0
 25 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
 27 14  1  0  0  0  0
 29 30  1  0  0  0  0
 19 18  1  0  0  0  0
 30 31  2  0  0  0  0
 18 17  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 27 28  1  6  0  0  0
 33 35  1  0  0  0  0
 15 17  1  0  0  0  0
 33 34  2  0  0  0  0
 29  4  1  0  0  0  0
 14 48  1  6  0  0  0
  4  5  2  0  0  0  0
  7 42  1  1  0  0  0
 20 21  1  0  0  0  0
 15 16  1  1  0  0  0
  5  6  1  0  0  0  0
  4  2  1  0  0  0  0
 19 56  1  1  0  0  0
 29 70  1  1  0  0  0
 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
  2  3  2  0  0  0  0
 23 20  1  0  0  0  0
 11 12  2  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 30 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
 35 75  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@]1([H])C(=C([H])C([H])([H])[C@@]1([H])C(=C1/C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=O)C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O5/c1-16(27(34)35)14-21-19(8-9-20(21)18(3)31)17(2)26-22(32)15-24-29(6)13-11-25(33)28(4,5)23(29)10-12-30(24,26)7/h9,14,19,21,23-24H,8,10-13,15H2,1-7H3,(H,34,35)/b16-14+,26-17+/t19-,21-,23-,24-,29-,30-/m0/s1

> <INCHI_KEY>
DRCDDMRLDIVBDU-KYDWWAPFSA-N

> <FORMULA>
C30H40O5

> <MOLECULAR_WEIGHT>
480.645

> <EXACT_MASS>
480.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77844156469452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(1S,5R)-5-{1-[(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]ethyl}-2-acetylcyclopent-2-en-1-yl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.452751416

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.330245878868038

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.525034235168608

> <JCHEM_PKA_STRONGEST_BASIC>
-4.743128426209973

> <JCHEM_POLAR_SURFACE_AREA>
88.51

> <JCHEM_REFRACTIVITY>
137.7236

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(1S,5R)-5-{1-[(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]ethyl}-2-acetylcyclopent-2-en-1-yl]-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    2.5946   -1.8995   -6.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.7118   -5.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.2424   -5.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -0.7214   -4.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.7664   -4.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.4303   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -0.0808   -3.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1468   -0.2408   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.6609   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.0533   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    0.1501   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.0926   -1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.5808    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.9780    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8049   -0.0089    0.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9887   -1.4588    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.6009    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.4770    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    1.0614    3.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7348    1.5871    5.0840 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2498    0.7484    5.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    3.0603    5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.3698    5.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    1.9971    6.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.2718    5.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    0.3407    3.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    1.2592    2.8750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6730    2.7116    2.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    0.5035   -4.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0554    1.5230   -4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.7502   -5.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    3.3643   -4.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    3.6335   -6.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    4.7802   -6.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    3.0608   -6.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -1.6598   -7.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -2.7594   -5.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -2.1343   -7.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -2.7489   -5.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -2.2161   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -1.3280   -4.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.6050   -3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.4234   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.1226   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.1945   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    1.4293    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.2623    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.9458    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.8776    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.1180    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.5611    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.2048    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    1.2237    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    1.4117    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5266    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.0205    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.8389    5.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.3143    5.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.0692    6.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.7432    4.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    3.2280    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    3.3736    6.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    0.3092    5.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -0.6863    5.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -0.6840    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.6630    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    2.8272    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    3.0020    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    3.4401    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    0.9380   -3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.1928   -5.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.6922   -4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    3.6626   -5.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    4.2544   -4.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    3.7647   -7.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 27 26  1  0
 15 10  1  0
 10 11  1  0
 11 13  1  0
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 27 19  1  0
 23 24  2  0
  6  7  1  0
 20 22  1  6
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 10  8  2  0
 25 23  1  0
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 27 14  1  0
 29 30  1  0
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 31 33  1  0
 31 32  1  0
 27 28  1  6
 33 35  1  0
 15 17  1  0
 33 34  2  0
 29  4  1  0
 14 48  1  6
  4  5  2  0
  7 42  1  1
 20 21  1  0
 15 16  1  1
  5  6  1  0
  4  2  1  0
 19 56  1  1
 29 70  1  1
 14 15  1  0
  2  1  1  0
 25 26  1  0
  2  3  2  0
 23 20  1  0
 11 12  2  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 25 63  1  0
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 18 54  1  0
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 30 71  1  0
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 16 49  1  0
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  1 36  1  0
  1 37  1  0
  1 38  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       2.595  -1.900  -6.421  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.264  -0.712  -5.556  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.035   0.242  -5.459  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.997  -0.721  -4.785  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.175  -1.766  -4.619  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.966  -1.430  -3.713  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.556  -0.081  -3.081  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.147  -0.241  -1.599  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.284  -0.661  -1.355  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.020  -0.053  -0.578  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.517   0.150  -0.755  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.145  -0.093  -1.774  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.163   0.581   0.535  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.935   0.978   1.348  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.805  -0.009   0.945  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.989  -1.459   1.448  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.534   0.601   1.451  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.422   1.477   2.723  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.755   1.061   3.615  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.735   1.587   5.084  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.250   0.748   5.928  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.313   3.060   5.216  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.129   1.370   5.699  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.510   1.997   6.688  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.996   0.272   5.104  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.151   0.341   3.577  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.123   1.259   2.875  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.673   2.712   2.955  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.536   0.503  -4.041  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.055   1.523  -4.995  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.424   2.750  -5.289  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.679   3.364  -4.738  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.294   3.634  -6.247  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.018   4.780  -6.519  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.362   3.061  -6.827  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.458  -1.660  -7.049  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.844  -2.759  -5.795  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.755  -2.134  -7.081  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.297  -2.749  -5.053  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.119  -2.216  -2.966  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.886  -1.328  -4.300  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.410   0.605  -3.113  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.598  -1.423  -2.074  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.427  -1.123  -0.377  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.962   0.195  -1.433  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.829   1.429   0.361  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.715  -0.262   0.956  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.618   1.946   0.914  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.961  -1.878   1.165  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.225  -2.118   1.017  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.905  -1.561   2.530  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.249  -0.205   1.660  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.996   1.224   0.675  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.371   1.412   3.266  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.311   2.527   2.424  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.629  -0.021   3.735  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.276   0.839   5.558  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.019  -0.314   5.922  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.244   1.069   6.977  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.990   3.743   4.700  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.696   3.228   4.824  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.303   3.374   6.267  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.986   0.309   5.572  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.546  -0.686   5.390  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.075  -0.684   3.196  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.172   0.663   3.335  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.561   2.827   2.322  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.988   3.002   3.960  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.933   3.440   2.608  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.352   0.938  -3.462  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.974   1.193  -5.482  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.250   2.692  -4.095  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.345   3.663  -5.555  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.437   4.254  -4.148  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.704   3.765  -7.415  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4   29    5    2                                                  
CONECT    5    4    6   39                                                  
CONECT    6    7    5   40   41                                             
CONECT    7    6   29    8   42                                             
CONECT    8   10    9    7                                                  
CONECT    9    8   43   44   45                                             
CONECT   10   15   11    8                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   46   47                                             
CONECT   14   13   27   48   15                                             
CONECT   15   10   17   16   14                                             
CONECT   16   15   49   50   51                                             
CONECT   17   18   15   52   53                                             
CONECT   18   19   17   54   55                                             
CONECT   19   20   27   18   56                                             
CONECT   20   19   22   21   23                                             
CONECT   21   20   57   58   59                                             
CONECT   22   20   60   61   62                                             
CONECT   23   24   25   20                                                  
CONECT   24   23                                                            
CONECT   25   23   26   63   64                                             
CONECT   26   27   25   65   66                                             
CONECT   27   26   19   14   28                                             
CONECT   28   27   67   68   69                                             
CONECT   29    7   30    4   70                                             
CONECT   30   29   31   71                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   72   73   74                                             
CONECT   33   31   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   75                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    2.5946   -1.8995   -6.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.7118   -5.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.2424   -5.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -0.7214   -4.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.7664   -4.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.4303   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -0.0808   -3.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1468   -0.2408   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.6609   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.0533   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    0.1501   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.0926   -1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.5808    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.9780    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8049   -0.0089    0.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9887   -1.4588    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4223    1.4770    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    1.0614    3.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7348    1.5871    5.0840 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2498    0.7484    5.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    3.0603    5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.3698    5.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    1.9971    6.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.2718    5.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    0.3407    3.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    1.2592    2.8750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6730    2.7116    2.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    0.5035   -4.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0554    1.5230   -4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.7502   -5.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    3.3643   -4.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    3.6335   -6.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    4.7802   -6.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    3.0608   -6.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -1.6598   -7.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -2.7594   -5.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -2.1343   -7.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -2.7489   -5.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -2.2161   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -1.3280   -4.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.6050   -3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.4234   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.1226   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.1945   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    1.4293    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.2623    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.9458    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.8776    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.1180    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.5611    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.2048    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    1.2237    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    1.4117    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5266    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.0205    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.8389    5.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.3143    5.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.0692    6.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.7432    4.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    3.2280    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    3.3736    6.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    0.3092    5.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -0.6863    5.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -0.6840    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.6630    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    2.8272    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    3.0020    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    3.4401    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    0.9380   -3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.1928   -5.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.6922   -4.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    3.6626   -5.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    4.2544   -4.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    3.7647   -7.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 27 26  1  0
 15 10  1  0
 10 11  1  0
 11 13  1  0
 13 14  1  0
 27 19  1  0
 23 24  2  0
  6  7  1  0
 20 22  1  6
  7 29  1  0
 10  8  2  0
 25 23  1  0
  8  9  1  0
  8  7  1  0
 27 14  1  0
 29 30  1  0
 19 18  1  0
 30 31  2  0
 18 17  1  0
 31 33  1  0
 31 32  1  0
 27 28  1  6
 33 35  1  0
 15 17  1  0
 33 34  2  0
 29  4  1  0
 14 48  1  6
  4  5  2  0
  7 42  1  1
 20 21  1  0
 15 16  1  1
  5  6  1  0
  4  2  1  0
 19 56  1  1
 29 70  1  1
 14 15  1  0
  2  1  1  0
 25 26  1  0
  2  3  2  0
 23 20  1  0
 11 12  2  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 18 54  1  0
 18 55  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 17 52  1  0
 17 53  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 13 46  1  0
 13 47  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₅

Average Mass

480.6450 Da

Monoisotopic Mass

480.28757 Da

IUPAC Name

(2E)-3-[(1S,5R)-5-{1-[(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]ethyl}-2-acetylcyclopent-2-en-1-yl]-2-methylprop-2-enoic acid

Traditional Name

(2E)-3-[(1S,5R)-5-{1-[(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]ethyl}-2-acetylcyclopent-2-en-1-yl]-2-methylprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])[C@]1([H])C(=C([H])C([H])([H])[C@@]1([H])C(=C1/C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=O)C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O5/c1-16(27(34)35)14-21-19(8-9-20(21)18(3)31)17(2)26-22(32)15-24-29(6)13-11-25(33)28(4,5)23(29)10-12-30(24,26)7/h9,14,19,21,23-24H,8,10-13,15H2,1-7H3,(H,34,35)/b16-14+,26-17+/t19-,21-,23-,24-,29-,30-/m0/s1

InChI Key

DRCDDMRLDIVBDU-KYDWWAPFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Rhabdastrella globostellata	JEOL database	Li, J., et al, Tetrahedron 68, 559 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	4.88	ALOGPS
logP	5.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.72 m³·mol⁻¹	ChemAxon
Polarizability	54.78 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	No	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

29212534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56950800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2012). Li, J., et al, Tetrahedron 68, 559 (2012). Tetrahedron.

Showing NP-Card for globostelletin K (NP0041040)

MOL for NP0041040 (globostelletin K)

3D MOL for NP0041040 (globostelletin K)

3D SDF for NP0041040 (globostelletin K)

3D-SDF for NP0041040 (globostelletin K)

PDB for NP0041040 (globostelletin K)

3D PDB for NP0041040 (globostelletin K)

SMILES for NP0041040 (globostelletin K)

INCHI for NP0041040 (globostelletin K)

Structure for NP0041040 (globostelletin K)

3D Structure for NP0041040 (globostelletin K)