NP-MRD: Showing NP-Card for Antrocamol LT2 (NP0013852)

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Record Information

Version

1.0

Created at

2021-01-05 23:09:14 UTC

Updated at

2021-07-15 17:15:38 UTC

NP-MRD ID

NP0013852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antrocamol LT2

Provided By

NPAtlas

Description

Antrocamol LT2 is found in Antrodia and Taiwanofungus camphoratus. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Antrocamol LT2 (PMID: 25721423) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119503D          

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M  END

     RDKit          3D

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 28 68  1  0
 29 69  1  1
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END


  Mrv1652306242119503D          

 72 72  0  0  0  0            999 V2000
   -6.8167   -1.7655    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.9657    2.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.5712    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.3518    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    0.9258    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    1.9761    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.7628   -0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8964    1.4154   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.7158   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    3.2361   -2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    3.4140   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.4187   -0.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2381    0.0828   -1.7227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4415   -1.0238   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -1.2440   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -2.4503   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.4121   -1.2911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3775   -1.2566   -0.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3120   -0.4509    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8005    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -2.0172    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    0.0007    1.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6614    0.5121    0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0312    1.2962   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857    1.3596    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    1.3186    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419    2.1589    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218    0.4108    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.2786    0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7326   -2.7281   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -1.1568    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.5602    2.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897   -2.0416    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -2.6604    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -1.1572    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975    2.7774    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    1.5960    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6620    2.3035    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.4786    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074    2.4641   -3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    3.5648   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    4.1344   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.0294   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.7649   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.7371   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.7558   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.0969   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -3.2096   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.8952   -3.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.5135   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.1998   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.5770    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -2.1179   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    0.4334    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.9032    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.1993    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.9347   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.5952    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.8800    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728   -0.3429    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    2.2309   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820    2.0198    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    1.5711    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    2.5119    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808    3.0250    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789    0.6663   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.4771   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643   -0.6277    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.9262    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -2.8966   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -3.0237   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -3.4125    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31  3  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  1  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 12 43  1  6  0  0  0
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 13 45  1  0  0  0  0
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 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  6  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
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 29 69  1  1  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013852

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O6/c1-16(2)14-21(28)15-18(4)11-9-10-17(3)12-13-22-19(5)23(29)25(30-7)26(31-8)24(22)32-20(6)27/h11-12,14,19,21-22,24,28H,9-10,13,15H2,1-8H3/b17-12-,18-11+/t19-,21-,22-,24+/m0/s1

> <INCHI_KEY>
FDCVVSTXMYZRHU-UHFFFAOYSA-N

> <FORMULA>
C26H40O6

> <MOLECULAR_WEIGHT>
448.6

> <EXACT_MASS>
448.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.14713361316286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,6S)-6-[(2Z,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.944204493666667

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.728517409797867

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.238812159446812

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3819089403777745

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
130.7382

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6S)-6-[(2Z,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   -6.8167   -1.7655    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.9657    2.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.5712    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.3518    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    0.9258    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    1.9761    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.7628   -0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8964    1.4154   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.7158   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    3.2361   -2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    3.4140   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.4187   -0.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2381    0.0828   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.0238   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -1.2440   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -2.4503   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.4121   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -1.2566   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.4509    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8005    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -2.0172    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    0.0007    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    0.5121    0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0312    1.2962   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857    1.3596    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    1.3186    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419    2.1589    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218    0.4108    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.2786    0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7326   -2.7281   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -1.1568    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.5602    2.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4078   -2.6604    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8975    2.7774    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6620    2.3035    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.4786    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074    2.4641   -3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    3.5648   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    4.1344   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.0294   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.7649   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.7371   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.7558   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.0969   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -3.2096   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.8952   -3.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.5135   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.1998   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.5770    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -2.1179   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    0.4334    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.9032    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.1993    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.9347   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.5952    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.8800    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728   -0.3429    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    2.2309   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820    2.0198    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    1.5711    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    2.5119    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808    3.0250    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789    0.6663   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.4771   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643   -0.6277    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.9262    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -2.8966   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -3.0237   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -3.4125    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 12 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31  3  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  1
 10 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  6
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  1
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.817  -1.766   2.166  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.719  -0.966   2.624  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.806  -0.571   1.624  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.131   0.352   0.731  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.409   0.926   0.807  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.604   1.976   1.755  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.164   0.763  -0.320  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.896   1.415  -1.322  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.742   2.716  -1.712  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.612   3.236  -2.795  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.870   3.414  -1.135  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.385  -0.419  -0.849  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.238   0.083  -1.723  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.442  -1.024  -2.269  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.152  -1.244  -2.090  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.478  -2.450  -2.747  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.774  -0.412  -1.291  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.377  -1.257  -0.170  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.312  -0.451   0.652  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.596  -0.801   0.758  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.100  -2.017   0.042  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.541   0.001   1.580  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.661   0.512   0.676  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.031   1.296  -0.303  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.586   1.360   1.457  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.887   1.319   1.242  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.842   2.159   2.012  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.422   0.411   0.205  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.822  -1.279   0.229  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.733  -2.728  -0.218  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.487  -1.157   1.538  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.909  -1.560   2.567  0.00  0.00           O+0
HETATM   33  H   UNK     0      -7.490  -2.042   2.976  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.408  -2.660   1.617  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.314  -1.157   1.369  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.898   2.777   1.472  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.411   1.596   2.776  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.662   2.304   1.650  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.445   1.479   0.096  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.807   2.464  -3.583  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.606   3.565  -2.409  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.136   4.134  -3.232  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.052  -1.029  -1.489  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.576   0.765  -1.160  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.661   0.737  -2.546  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.984  -1.756  -2.903  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.408  -2.097  -3.228  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.742  -3.210  -1.989  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.209  -2.895  -3.490  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.375   0.514  -0.895  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.648  -0.200  -1.978  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.541  -1.577   0.471  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.903  -2.118  -0.604  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.991   0.433   1.185  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.511  -2.903   0.373  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.142  -2.199   0.336  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.039  -1.935  -1.041  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.973  -0.595   2.402  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.994   0.880   1.989  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.173  -0.343   0.208  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.370   2.231  -0.258  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.182   2.020   2.214  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.274   1.571   2.852  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.657   2.512   1.346  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.281   3.025   2.456  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.479   0.666  -0.040  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.811   0.477  -0.733  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.364  -0.628   0.599  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.761  -0.926   0.406  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.320  -2.897  -1.136  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.679  -3.024  -0.391  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.106  -3.413   0.595  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   36   37   38                                             
CONECT    7    4    8   12   39                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   40   41   42                                             
CONECT   11    9                                                            
CONECT   12    7   13   29   43                                             
CONECT   13   12   14   44   45                                             
CONECT   14   13   15   46                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   47   48   49                                             
CONECT   17   15   18   50   51                                             
CONECT   18   17   19   52   53                                             
CONECT   19   18   20   54                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   55   56   57                                             
CONECT   22   20   23   58   59                                             
CONECT   23   22   24   25   60                                             
CONECT   24   23   61                                                       
CONECT   25   23   26   62                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   63   64   65                                             
CONECT   28   26   66   67   68                                             
CONECT   29   12   30   31   69                                             
CONECT   30   29   70   71   72                                             
CONECT   31   29   32    3                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

RDKit          3D

72 72  0  0  0  0  0  0  0  0999 V2000
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   -5.7194   -0.9657    2.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1314    0.3518    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    0.9258    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    1.9761    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.7628   -0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8964    1.4154   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.7158   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    3.2361   -2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    3.4140   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.4187   -0.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2381    0.0828   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.0238   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -1.2440   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -2.4503   -2.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3120   -0.4509    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5406    0.0007    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4871   -1.1568    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.5602    2.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6620    2.3035    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.4786    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074    2.4641   -3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061    3.5648   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    4.1344   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -1.0294   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.7649   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.7371   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.7558   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.0969   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -3.2096   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.8952   -3.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0394   -1.9347   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.5952    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.8800    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728   -0.3429    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    2.2309   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820    2.0198    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    1.5711    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    2.5119    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808    3.0250    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789    0.6663   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.4771   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643   -0.6277    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.9262    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -2.8966   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -3.0237   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -3.4125    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 12 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31  3  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  1
 10 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  6
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  1
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(9-Hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetic acid	Generator

Chemical Formula

C₂₆H₄₀O₆

Average Mass

448.6000 Da

Monoisotopic Mass

448.28249 Da

IUPAC Name

(1R,5S,6S)-6-[(2Z,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetate

Traditional Name

(1R,5S,6S)-6-[(2Z,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(=O)C(C)C(CC=C(C)CCC=C(C)CC(O)C=C(C)C)C1OC(C)=O

InChI Identifier

InChI=1S/C26H40O6/c1-16(2)14-21(28)15-18(4)11-9-10-17(3)12-13-22-19(5)23(29)25(30-7)26(31-8)24(22)32-20(6)27/h11-12,14,19,21-22,24,28H,9-10,13,15H2,1-8H3

InChI Key

FDCVVSTXMYZRHU-UHFFFAOYSA-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
Antrodia	NPAtlas	25721423
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.86	ALOGPS
logP	3.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.24	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	130.74 m³·mol⁻¹	ChemAxon
Polarizability	52.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000488

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yen IC, Yao CW, Kuo MT, Chao CL, Pai CY, Chang WL: Anti-cancer agents derived from solid-state fermented Antrodia camphorata mycelium. Fitoterapia. 2015 Apr;102:115-9. doi: 10.1016/j.fitote.2015.02.010. Epub 2015 Feb 23. [PubMed:25721423 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Antrocamol LT2 (NP0013852)

MOL for NP0013852 (Antrocamol LT2)

3D MOL for NP0013852 (Antrocamol LT2)

3D SDF for NP0013852 (Antrocamol LT2)

3D-SDF for NP0013852 (Antrocamol LT2)

PDB for NP0013852 (Antrocamol LT2)

3D PDB for NP0013852 (Antrocamol LT2)

SMILES for NP0013852 (Antrocamol LT2)

INCHI for NP0013852 (Antrocamol LT2)

Structure for NP0013852 (Antrocamol LT2)

3D Structure for NP0013852 (Antrocamol LT2)