NP-MRD: Showing NP-Card for 3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid (NP0240439)

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Record Information

Version

2.0

Created at

2022-09-07 00:15:37 UTC

Updated at

2022-09-07 00:15:37 UTC

NP-MRD ID

NP0240439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid

Description

3-[(1S,4R,5R,6S,9S,12R)-5-methyl-12-{[(2R)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]Dodecan-5-yl]propanoic acid belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring. 3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid is found in Croton megistocarpus. Based on a literature review very few articles have been published on 3-[(1S,4R,5R,6S,9S,12R)-5-methyl-12-{[(2R)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]Dodecan-5-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202152D          

 29 31  0  0  1  0            999 V2000
   -1.5879    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    2.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9822    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    4.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8105    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    5.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    5.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    3.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3067    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    5.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    6.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    2.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2750    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    1.2281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8241    1.8785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0014    2.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1691    2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  1  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
    1.0751   -3.2843   -2.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -2.3155   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -0.8952   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -0.3945   -0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3796    1.0700   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.8645   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.2234   -0.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9927    2.2086    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    2.7206   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    2.7370    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -0.1369    0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6308   -0.0835    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -0.8189    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -0.3152    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -1.2304    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -2.1827   -0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626   -1.0424    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.9967   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0334   -2.3814    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -3.1043    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -2.4057   -0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4401   -1.0223   -0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5957   -0.2882   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    0.2892    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.1185    1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.0604    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5525    0.2756   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    1.5448    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    2.4366    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -4.2732   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -3.1234   -3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.2700   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.8043   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.3557   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.4523   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    2.1032    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    2.8656   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    1.0222   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    3.4542   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    2.4075   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    3.5615    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    2.0168    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    3.1768    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.7363    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    0.9399    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -0.4588    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.8654   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.9286    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867   -0.4000    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    0.6803    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -1.8337    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.0464   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -3.0478   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -2.3611    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -4.1386   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -3.3033    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -3.0098   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -1.0371    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.9762   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -0.5969    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.1393   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    0.9264   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    2.0932    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.6489    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    2.7516    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.9181    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    3.3722    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18  4  1  0
  4  3  1  6
  3  2  1  0
  2  1  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  3
  7 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
  4 22  1  0
  2 21  1  0
 11 18  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 28 63  1  0
 28 64  1  0
 26 59  1  6
 27 60  1  0
 27 61  1  0
 27 62  1  0
 22 58  1  1
 21 57  1  6
 20 55  1  0
 20 56  1  0
 19 53  1  0
 19 54  1  0
 18 52  1  6
  3 32  1  0
  3 33  1  0
  1 30  1  0
  1 31  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  6
 10 41  1  0
 10 42  1  0
 10 43  1  0
  9 39  1  0
  9 40  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 17 51  1  0
M  END


  Mrv1652309072202152D          

 29 31  0  0  1  0            999 V2000
   -1.5879    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    2.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9822    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    4.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8105    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    5.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    5.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    3.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3067    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    5.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    6.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    2.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2750    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    1.2281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8241    1.8785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0014    2.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1691    2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  1  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(CC2=C)CC[C@H](C(C)=C)[C@@]3(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-7-16(4)23(28)29-22-18-8-9-20-24(6,12-11-21(26)27)19(15(2)3)10-13-25(20,22)14-17(18)5/h16,18-20,22H,2,5,7-14H2,1,3-4,6H3,(H,26,27)/t16-,18+,19-,20+,22-,24-,25+/m1/s1

> <INCHI_KEY>
VUCSGXLDWDZJMJ-LKDYMMPKSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.39079432844942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,4R,5R,6S,9S,12R)-5-methyl-12-{[(2R)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0^{1,6}]dodecan-5-yl]propanoic acid

> <JCHEM_LOGP>
5.532856900666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599016895220461

> <JCHEM_PKA_STRONGEST_BASIC>
-7.079827807400513

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
113.40979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,5R,6S,9S,12R)-5-methyl-12-{[(2R)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0^{1,6}]dodecan-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.964   0.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.425   1.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.331   3.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.358   4.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.700   5.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.736   6.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.413   7.734   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.380   9.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.902   9.614   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.313  10.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.041   7.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.572   7.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.424   8.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.758   9.908   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.234  11.493   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.639  12.265   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.384  12.836   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.956   5.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.513   4.706   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.522   3.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.876   2.292   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.538   3.507   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.003   3.969   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.611   3.142   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.048   1.435   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.330   3.477   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.049   4.892   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   3.142   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.991   1.949   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18   22                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11    4   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
3-[(1S,4R,5R,6S,9S,12R)-5-Methyl-12-{[(2R)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0,]dodecan-5-yl]propanoate	Generator

Chemical Formula

C₂₅H₃₈O₄

Average Mass

402.5750 Da

Monoisotopic Mass

402.27701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(CC2=C)CC[C@H](C(C)=C)[C@@]3(C)CCC(O)=O

InChI Identifier

InChI=1S/C25H38O4/c1-7-16(4)23(28)29-22-18-8-9-20-24(6,12-11-21(26)27)19(15(2)3)10-13-25(20,22)14-17(18)5/h16,18-20,22H,2,5,7-14H2,1,3-4,6H3,(H,26,27)/t16-,18+,19-,20+,22-,24-,25+/m1/s1

InChI Key

VUCSGXLDWDZJMJ-LKDYMMPKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Croton megistocarpus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Carbocyclic fatty acids

Alternative Parents

Substituents

Carbocyclic fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
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

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

162868073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid (NP0240439)

MOL for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

3D MOL for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

3D SDF for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

3D-SDF for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

PDB for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

3D PDB for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

SMILES for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

INCHI for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

Structure for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)

3D Structure for NP0240439 (3-[(1s,4r,5r,6s,9s,12r)-5-methyl-12-{[(2r)-2-methylbutanoyl]oxy}-10-methylidene-4-(prop-1-en-2-yl)tricyclo[7.2.1.0¹,⁶]dodecan-5-yl]propanoic acid)