NP-MRD: Showing NP-Card for Deformylcalbistrin A (NP0005833)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:48 UTC

Updated at

2021-07-15 16:53:06 UTC

NP-MRD ID

NP0005833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deformylcalbistrin A

Provided By

NPAtlas

Description

Deformylcalbistrin A belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Deformylcalbistrin A is found in Penicillium restrictum and Penicillium striatisporum. Deformylcalbistrin A was first documented in 2005 (PMID: 15844954). Based on a literature review very few articles have been published on Deformylcalbistrin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

 77 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -6.4092   -1.2629   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  6
 35  4  1  0
 12  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 16 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
M  END


  Mrv1652307012118053D          

 77 78  0  0  0  0            999 V2000
   -7.0089   -2.4110    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -1.2798    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -0.8526    1.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -0.6207   -0.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2411   -1.7130   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    0.5451    0.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0617    1.5620   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    2.4898   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    2.6249    1.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1262    3.9646    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296    1.4796    2.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3291    0.2340    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0987    0.1984    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.8280    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7029    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -0.9445    0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1066   -1.0041   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.0101    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3810   -0.2221    1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    0.0738   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4435   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2447    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.2039   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -0.5148    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -0.5278   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -0.1602   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.8689    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6023   -0.8990    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186   -1.2419    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9668   -1.2578    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2118   -0.9489   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060   -1.6180    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    1.5301   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    0.6819   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282   -0.2482   -1.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3712    0.3377   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -1.4260   -2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -2.6795    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -3.3419    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -2.1812   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.4350   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.3490   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -2.2979    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.0654    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    3.2521   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.5753    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    4.3941    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    4.6888    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    3.9691    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.7315    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    1.2748    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.6083    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.9748    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.0975   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.8199   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.3601   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.0354    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.2008    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.8938   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.3673   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.2766   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.5294    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.0678   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -0.7954    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -1.0804   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.3733   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    0.5089   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384   -1.1407    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.6467   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4259   -1.5020    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562   -1.1823    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    2.2155   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    0.6865   -3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    1.4559   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5570    0.1663    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -0.1164   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092   -1.2629   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 35  4  1  0  0  0  0
 12  6  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  1  0  0  0
  8 45  1  0  0  0  0
  9 46  1  6  0  0  0
 10 47  1  0  0  0  0
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 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  1  0  0  0
 16 53  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  1  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  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
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])=C2C([H])=C([H])[C@](O[H])(C([H])([H])[H])[C@@](C(=O)C([H])([H])[H])(C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-18(11-9-13-25(32)33)10-8-12-20(3)27(34)21(4)28(35)37-24-17-19(2)16-23-14-15-29(6,36)30(7,22(5)31)26(23)24/h8-16,19,21,24,26-27,34,36H,17H2,1-7H3,(H,32,33)/b10-8+,13-9+,18-11+,20-12+/t19-,21+,24+,26-,27+,29-,30-/m1/s1

> <INCHI_KEY>
FOSKFWGVTULUAP-IZELHUGISA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.643

> <EXACT_MASS>
512.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.83201759620927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10R,11S)-12-{[(1S,3S,7R,8R,8aS)-8-acetyl-7-hydroxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.8810733823333314

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.73961300993598

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686167045802786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.191676996190365

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
148.29830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10R,11S)-12-{[(1S,3S,7R,8R,8aS)-8-acetyl-7-hydroxy-3,7,8-trimethyl-1,2,3,8a-tetrahydronaphthalen-1-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -7.0089   -2.4110    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -1.2798    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -0.8526    1.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -0.6207   -0.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2411   -1.7130   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    0.5451    0.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0617    1.5620   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    2.4898   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    2.6249    1.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1262    3.9646    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296    1.4796    2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    0.2340    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0987    0.1984    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.8280    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7029    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -0.9445    0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1066   -1.0041   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.0101    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3810   -0.2221    1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    0.0738   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4435   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2447    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.2039   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -0.5148    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -0.5278   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -0.1602   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.8689    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6023   -0.8990    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186   -1.2419    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9668   -1.2578    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2118   -0.9489   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060   -1.6180    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    1.5301   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    0.6819   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282   -0.2482   -1.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3712    0.3377   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -1.4260   -2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -2.6795    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -3.3419    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -2.1812   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.4350   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.3490   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -2.2979    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.0654    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    3.2521   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.5753    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    4.3941    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    4.6888    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    3.9691    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.7315    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    1.2748    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.6083    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.9748    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.0975   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.8199   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.3601   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.0354    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.2008    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.8938   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.3673   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.2766   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.5294    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.0678   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -0.7954    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -1.0804   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.3733   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    0.5089   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384   -1.1407    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.6467   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4259   -1.5020    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562   -1.1823    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    2.2155   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    0.6865   -3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    1.4559   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5570    0.1663    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -0.1164   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092   -1.2629   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  6
 35  4  1  0
 12  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  1
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 16 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.009  -2.411   0.496  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.126  -1.280   0.849  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.154  -0.853   1.986  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.193  -0.621  -0.111  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.241  -1.713  -0.568  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.511   0.545   0.511  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.062   1.562  -0.457  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.256   2.490  -0.028  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.740   2.625   1.358  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.126   3.965   1.887  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.130   1.480   2.252  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.329   0.234   1.363  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.099   0.198   0.619  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.182  -0.828   0.785  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.516  -1.703   1.622  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.096  -0.945   0.072  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.107  -1.004  -1.442  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.137   0.010   0.509  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.381  -0.222   1.882  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.374   0.074  -0.248  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.542   0.444  -1.654  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.502  -0.245   0.415  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.787  -0.204  -0.281  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.893  -0.515   0.364  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.234  -0.528  -0.161  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.511  -0.160  -1.555  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.233  -0.869   0.625  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.602  -0.899   0.144  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.619  -1.242   0.935  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.967  -1.258   0.413  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.212  -0.949  -0.799  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.006  -1.618   1.255  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.494   1.530  -1.833  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.418   0.682  -2.246  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.028  -0.248  -1.315  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.371   0.338  -0.880  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.326  -1.426  -2.044  0.00  0.00           O+0
HETATM   38  H   UNK     0      -7.632  -2.680   1.369  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.434  -3.342   0.249  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.712  -2.181  -0.330  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.888  -2.435  -1.151  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.498  -1.349  -1.282  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.836  -2.298   0.266  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.290   1.065   1.148  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.918   3.252  -0.749  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.615   2.575   1.264  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.994   4.394   1.330  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.284   4.689   1.682  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.294   3.969   2.975  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.139   1.732   2.683  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.380   1.275   3.037  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.434  -0.608   2.035  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.500  -1.975   0.306  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.543  -0.098  -1.856  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.853  -1.820  -1.687  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.827  -1.360  -1.915  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.679   1.035   0.486  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.372  -1.201   2.067  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.612   0.894  -2.055  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.961  -0.367  -2.297  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.301   1.277  -1.784  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.459  -0.529   1.460  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.864   0.068  -1.301  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.761  -0.795   1.428  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.653  -1.080  -2.196  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.664   0.373  -2.001  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.396   0.509  -1.660  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.038  -1.141   1.674  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.821  -0.647  -0.864  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.426  -1.502   1.951  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.056  -1.182   2.155  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.066   2.216  -2.590  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.716   0.687  -3.284  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.371   1.456  -1.016  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.557   0.166   0.184  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.204  -0.116  -1.455  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.409  -1.263  -2.996  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   35                                             
CONECT    5    4   41   42   43                                             
CONECT    6    4    7   12   44                                             
CONECT    7    6    8   33                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   11   46                                             
CONECT   10    9   47   48   49                                             
CONECT   11    9   12   50   51                                             
CONECT   12   11   13    6   52                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   53                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   19   20   57                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20   59   60   61                                             
CONECT   22   20   23   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   68                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   71                                                       
CONECT   33    7   34   72                                                  
CONECT   34   33   35   73                                                  
CONECT   35   34   36   37    4                                             
CONECT   36   35   74   75   76                                             
CONECT   37   35   77                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

RDKit          3D

77 78  0  0  0  0  0  0  0  0999 V2000
   -7.0089   -2.4110    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -1.2798    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -0.8526    1.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -0.6207   -0.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2411   -1.7130   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    0.5451    0.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0617    1.5620   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    2.4898   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    2.6249    1.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1262    3.9646    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296    1.4796    2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    0.2340    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0987    0.1984    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.8280    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7029    1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -0.9445    0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1066   -1.0041   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.0101    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3810   -0.2221    1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    0.0738   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4435   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2447    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.2039   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -0.5148    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -0.5278   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -0.1602   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.8689    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6023   -0.8990    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186   -1.2419    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9668   -1.2578    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2118   -0.9489   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0060   -1.6180    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    1.5301   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    0.6819   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282   -0.2482   -1.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3712    0.3377   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259   -1.4260   -2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -2.6795    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -3.3419    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -2.1812   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.4350   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -1.3490   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -2.2979    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.0654    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    3.2521   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.5753    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    4.3941    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    4.6888    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    3.9691    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.7315    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    1.2748    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.6083    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.9748    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.0975   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.8199   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.3601   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.0354    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.2008    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.8938   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.3673   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.2766   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.5294    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.0678   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -0.7954    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -1.0804   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.3733   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    0.5089   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384   -1.1407    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.6467   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4259   -1.5020    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562   -1.1823    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    2.2155   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    0.6865   -3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    1.4559   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5570    0.1663    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -0.1164   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092   -1.2629   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 14 16  1  0
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 16 18  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
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 27 28  1  0
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  7 33  1  0
 33 34  2  0
 34 35  1  0
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 35 37  1  6
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 12  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  1
  8 45  1  0
  9 46  1  6
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 12 52  1  1
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 36 75  1  0
 36 76  1  0
 37 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E,8E,10R,11S)-12-{[(1S,3S,7R,8R,8as)-8-acetyl-7-hydroxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoate	Generator

Chemical Formula

C₃₀H₄₀O₇

Average Mass

512.6430 Da

Monoisotopic Mass

512.27740 Da

IUPAC Name

(2E,4E,6E,8E,10R,11S)-12-{[(1S,3S,7R,8R,8aS)-8-acetyl-7-hydroxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

Traditional Name

(2E,4E,6E,8E,10R,11S)-12-{[(1S,3S,7R,8R,8aS)-8-acetyl-7-hydroxy-3,7,8-trimethyl-1,2,3,8a-tetrahydronaphthalen-1-yl]oxy}-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C=C\C(O)=O)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@](C)(O)[C@@](C)([C@@H]12)C(C)=O

InChI Identifier

InChI=1S/C30H40O7/c1-18(11-9-13-25(32)33)10-8-12-20(3)27(34)21(4)28(35)37-24-17-19(2)16-23-14-15-29(6,36)30(7,22(5)31)26(23)24/h8-16,19,21,24,26-27,34,36H,17H2,1-7H3,(H,32,33)/b10-8+,13-9+,18-11+,20-12+/t19-,21+,24+,26-,27+,29-,30-/m1/s1

InChI Key

FOSKFWGVTULUAP-IZELHUGISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium restrictum	LOTUS Database	35616633
Penicillium striatisporum	NPAtlas	15844954

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Fatty acid ester
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Unsaturated fatty acid
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	4.27	ALOGPS
logP	3.88	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.3 m³·mol⁻¹	ChemAxon
Polarizability	56.83 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA010573

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042453

Chemspider ID

78440260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stewart M, Capon RJ, Lacey E, Tennant S, Gill JH: Calbistrin E and two other new metabolites from an Australian isolate of Penicillium striatisporum. J Nat Prod. 2005 Apr;68(4):581-4. doi: 10.1021/np049614y. [PubMed:15844954 ]

Showing NP-Card for Deformylcalbistrin A (NP0005833)

MOL for NP0005833 (Deformylcalbistrin A)

3D MOL for NP0005833 (Deformylcalbistrin A)

3D SDF for NP0005833 (Deformylcalbistrin A)

3D-SDF for NP0005833 (Deformylcalbistrin A)

PDB for NP0005833 (Deformylcalbistrin A)

3D PDB for NP0005833 (Deformylcalbistrin A)

SMILES for NP0005833 (Deformylcalbistrin A)

INCHI for NP0005833 (Deformylcalbistrin A)

Structure for NP0005833 (Deformylcalbistrin A)

3D Structure for NP0005833 (Deformylcalbistrin A)