NP-MRD: Showing NP-Card for aphanamgrandin F (NP0041519)

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Record Information

Version

2.0

Created at

2021-06-20 23:24:51 UTC

Updated at

2021-06-30 00:16:05 UTC

NP-MRD ID

NP0041519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aphanamgrandin F

Provided By

JEOL Database JEOL Logo

Description

Aphanamgrandin F belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. aphanamgrandin F is found in Aphanamixis grandifolia Blume. aphanamgrandin F was first documented in 2012 (Zeng, Q., et al.). Based on a literature review very few articles have been published on Aphanamgrandin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101243D          

 80 83  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.0701    1.0176   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.9112   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -0.9145   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    0.1387   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -2.6897   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -2.7084    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -1.6699    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
 34 13  1  0
  5  4  1  0
 29 31  1  0
  4  2  2  3
 18 17  1  0
  2  1  1  0
 17 16  1  0
  2  3  1  0
 13 12  1  0
 34 35  1  1
 12 11  1  0
  5  6  2  0
 10 34  1  0
 29 30  1  1
 18 29  1  0
 10 11  1  0
 16 15  2  0
 31 15  1  0
 31 32  1  0
 10  8  1  0
 29 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 34 33  1  0
 24 26  1  0
  8  9  1  0
 26 27  1  0
 33 32  1  0
 19 20  1  1
  8  7  1  0
 19 21  1  0
 15 13  1  0
 22 23  2  0
 13 14  1  6
 24 25  1  6
 26 28  2  0
 17 58  1  0
 17 59  1  0
 31 73  1  1
 33 76  1  0
 33 77  1  0
 32 74  1  0
 32 75  1  0
 16 57  1  0
 12 52  1  0
 12 53  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
  7 43  1  0
  7 44  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 18 60  1  6
 27 68  1  0
 27 69  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
M  END


  Mrv1652306212101243D          

 80 83  0  0  0  0            999 V2000
    5.3849    0.2306   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -1.0754   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   -0.9639   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -2.2687   -2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4935   -3.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.9437   -4.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -3.4630   -2.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7941   -2.9205   -2.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8272   -2.8366   -3.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -1.5805   -1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8769   -1.6880   -0.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3417   -0.7392    1.0461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2876    0.1269    0.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0815    1.2720   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    0.8123    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.2692    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    2.0397    3.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9131    2.0084    2.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0033    2.9226    3.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5154    4.2666    3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    2.1998    4.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    3.1175    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    3.8256    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    2.3692    0.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6830    3.1637   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    1.0219    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.7231   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    0.2458    1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.2518    1.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1859    3.5682    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.0181    0.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0666    0.9993   -1.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3060   -0.2115   -1.6286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6401   -0.9300   -0.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1586   -2.0489    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.9988   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908    0.5645   -4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    0.1817   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -0.5501   -3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -0.3056   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847   -1.9343   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -3.1599   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -4.3797   -3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -3.7524   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -3.6851   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -2.7943   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147   -1.9545   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.7233   -3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.8546   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -1.4010   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.7072    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.3223    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.1525    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.9890    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.8421   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.9106   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.1384    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    3.0638    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    1.6045    4.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.9735    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    4.9011    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    4.8378    3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    4.1295    4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    1.2757    4.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    2.8279    4.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    1.9423    5.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    3.5692   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315   -0.1412   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    1.3603   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    4.4562    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    3.6870   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    3.6174    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.1377    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    1.0176   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.9112   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -0.9145   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    0.1387   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -2.6897   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -2.7084    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -1.6699    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
 34 13  1  0  0  0  0
  5  4  1  0  0  0  0
 29 31  1  0  0  0  0
  4  2  2  3  0  0  0
 18 17  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 13 12  1  0  0  0  0
 34 35  1  1  0  0  0
 12 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 34  1  0  0  0  0
 29 30  1  1  0  0  0
 18 29  1  0  0  0  0
 10 11  1  0  0  0  0
 16 15  2  0  0  0  0
 31 15  1  0  0  0  0
 31 32  1  0  0  0  0
 10  8  1  0  0  0  0
 29 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 34 33  1  0  0  0  0
 24 26  1  0  0  0  0
  8  9  1  0  0  0  0
 26 27  1  0  0  0  0
 33 32  1  0  0  0  0
 19 20  1  1  0  0  0
  8  7  1  0  0  0  0
 19 21  1  0  0  0  0
 15 13  1  0  0  0  0
 22 23  2  0  0  0  0
 13 14  1  6  0  0  0
 24 25  1  6  0  0  0
 26 28  2  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 31 73  1  1  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 16 57  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 10 49  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
  8 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
  4 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 18 60  1  6  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 25 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)N([H])[H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C3[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H45NO4/c1-17(2)15-19(32)16-18(3)20-11-13-28(7)21-9-10-23-26(4,5)24(33)30(35,25(31)34)29(23,8)22(21)12-14-27(20,28)6/h9,15,18,20,22-23,35H,10-14,16H2,1-8H3,(H2,31,34)/t18-,20-,22-,23-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
YYUKZPQSHJYSNR-ZTBNJLRTSA-N

> <FORMULA>
C30H45NO4

> <MOLECULAR_WEIGHT>
483.693

> <EXACT_MASS>
483.334858933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.439457188613176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,6R,10S,13S,14S)-3-hydroxy-2,5,5,10,14-pentamethyl-13-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-4-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-8-ene-3-carboxamide

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.386035408

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.311538226853713

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.813524294909298

> <JCHEM_PKA_STRONGEST_BASIC>
-4.360333358692866

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
139.36599999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,6R,10S,13S,14S)-3-hydroxy-2,5,5,10,14-pentamethyl-13-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-4-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-8-ene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.3849    0.2306   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -1.0754   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   -0.9639   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -2.2687   -2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4935   -3.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.9437   -4.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -3.4630   -2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -2.9205   -2.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8272   -2.8366   -3.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -1.5805   -1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8769   -1.6880   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.7392    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    0.1269    0.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0815    1.2720   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    0.8123    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.2692    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    2.0397    3.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    2.0084    2.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0033    2.9226    3.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5154    4.2666    3.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    2.1998    4.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    3.1175    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    3.8256    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    2.3692    0.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6830    3.1637   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    1.0219    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3060   -0.2115   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9044   -3.1599   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -4.3797   -3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -3.7524   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -3.6851   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -2.7943   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147   -1.9545   -3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.7233   -3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.8546   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -1.4010   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.7072    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.3223    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.1525    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.9890    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.8421   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.9106   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.1384    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    3.0638    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    1.6045    4.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    0.9735    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    4.9011    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    4.8378    3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    4.1295    4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    1.2757    4.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    2.8279    4.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    1.9423    5.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    3.5692   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315   -0.1412   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    1.3603   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    4.4562    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    3.6870   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    3.6174    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.1377    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    1.0176   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.9112   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -0.9145   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    0.1387   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -2.6897   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -2.7084    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -1.6699    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
 34 13  1  0
  5  4  1  0
 29 31  1  0
  4  2  2  3
 18 17  1  0
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 17 16  1  0
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 34 35  1  1
 12 11  1  0
  5  6  2  0
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 26 27  1  0
 33 32  1  0
 19 20  1  1
  8  7  1  0
 19 21  1  0
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 22 23  2  0
 13 14  1  6
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 33 77  1  0
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  7 43  1  0
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  1 36  1  0
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 35 79  1  0
 35 80  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 18 60  1  6
 27 68  1  0
 27 69  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.385   0.231  -3.341  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.016  -1.075  -2.938  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.456  -0.964  -2.514  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.392  -2.269  -2.927  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.980  -2.494  -3.353  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.527  -1.944  -4.352  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.167  -3.463  -2.510  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.794  -2.921  -2.047  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.827  -2.837  -3.233  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.916  -1.581  -1.267  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.877  -1.688  -0.045  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.342  -0.739   1.046  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.288   0.127   0.329  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.082   1.272  -0.380  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.220   0.812   1.178  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.471   1.269   2.425  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.511   2.040   3.271  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.913   2.008   2.664  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.003   2.923   3.273  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.515   4.267   3.817  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.776   2.200   4.384  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.915   3.118   2.061  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.920   3.826   2.054  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.427   2.369   0.810  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.683   3.164  -0.353  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.179   1.022   0.692  0.00  0.00           C+0
HETATM   27  N   UNK     0      -4.631   0.723  -0.565  0.00  0.00           N+0
HETATM   28  O   UNK     0      -4.370   0.246   1.621  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.903   2.252   1.116  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.186   3.568   0.697  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.154   1.018   0.503  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.067   0.999  -1.036  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.306  -0.212  -1.629  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.640  -0.930  -0.639  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.159  -2.049   0.106  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.601   0.999  -2.591  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.791   0.565  -4.301  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.297   0.182  -3.426  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.059  -0.550  -3.329  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.546  -0.306  -1.644  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.885  -1.934  -2.243  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.904  -3.160  -2.578  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.040  -4.380  -3.099  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.755  -3.752  -1.631  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.392  -3.685  -1.369  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.210  -2.794  -2.893  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.015  -1.954  -3.852  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.908  -3.723  -3.871  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.345  -0.855  -1.970  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.893  -1.401  -0.336  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.926  -2.707   0.354  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.897  -1.322   1.861  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.156  -0.153   1.487  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.464   1.989   0.358  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.483   1.842  -1.092  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.959   0.911  -0.925  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.457   1.138   2.864  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.138   3.064   3.375  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.539   1.605   4.277  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.259   0.974   2.821  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.362   4.901   4.106  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.934   4.838   3.093  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.891   4.130   4.707  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.241   1.276   4.027  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.586   2.828   4.774  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.116   1.942   5.219  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.562   3.569  -0.198  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.131  -0.141  -0.720  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.466   1.360  -1.336  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.697   4.456   1.075  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.169   3.687  -0.391  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.148   3.617   1.038  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.748   0.138   0.769  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.070   1.018  -1.473  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.588   1.911  -1.405  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.049  -0.915  -2.022  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.255   0.139  -2.505  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.692  -2.690  -0.605  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.489  -2.708   0.692  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.907  -1.670   0.801  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   43   44                                             
CONECT    8   10    9    7   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10   34   11    8   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   13   11   52   53                                             
CONECT   13   34   12   15   14                                             
CONECT   14   13   54   55   56                                             
CONECT   15   16   31   13                                                  
CONECT   16   17   15   57                                                  
CONECT   17   18   16   58   59                                             
CONECT   18   17   29   19   60                                             
CONECT   19   22   18   20   21                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   24   19   23                                                  
CONECT   23   22                                                            
CONECT   24   29   22   26   25                                             
CONECT   25   24   67                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   68   69                                                  
CONECT   28   26                                                            
CONECT   29   31   30   18   24                                             
CONECT   30   29   70   71   72                                             
CONECT   31   29   15   32   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   34   32   76   77                                             
CONECT   34   13   35   10   33                                             
CONECT   35   34   78   79   80                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    5.3849    0.2306   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -1.0754   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   -0.9639   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -2.2687   -2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4935   -3.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -1.9437   -4.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -3.4630   -2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -2.9205   -2.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8272   -2.8366   -3.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -1.5805   -1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8769   -1.6880   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.7392    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    0.1269    0.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7  5  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₅NO₄

Average Mass

483.6930 Da

Monoisotopic Mass

483.33486 Da

IUPAC Name

(1S,2R,3S,6R,10S,13S,14S)-3-hydroxy-2,5,5,10,14-pentamethyl-13-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-4-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-8-ene-3-carboxamide

Traditional Name

(1S,2R,3S,6R,10S,13S,14S)-3-hydroxy-2,5,5,10,14-pentamethyl-13-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-4-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-8-ene-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C(=O)N([H])[H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C3[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H45NO4/c1-17(2)15-19(32)16-18(3)20-11-13-28(7)21-9-10-23-26(4,5)24(33)30(35,25(31)34)29(23,8)22(21)12-14-27(20,28)6/h9,15,18,20,22-23,35H,10-14,16H2,1-8H3,(H2,31,34)/t18-,20-,22-,23-,27-,28+,29+,30-/m0/s1

InChI Key

YYUKZPQSHJYSNR-ZTBNJLRTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aphanamixis grandifolia	JEOL database	Zeng, Q., et al, Phytochem. 80, 148 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Acyloin
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Ketone
Cyclic ketone
Carboximidic acid
Carboximidic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organonitrogen compound
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	4.85	ALOGPS
logP	5.39	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.81	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.37 m³·mol⁻¹	ChemAxon
Polarizability	55.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

102524493

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zeng, Q., et al. (2012). Zeng, Q., et al, Phytochem. 80, 148 (2012). Phytochem..

Showing NP-Card for aphanamgrandin F (NP0041519)

MOL for NP0041519 (aphanamgrandin F)

3D MOL for NP0041519 (aphanamgrandin F)

3D SDF for NP0041519 (aphanamgrandin F)

3D-SDF for NP0041519 (aphanamgrandin F)

PDB for NP0041519 (aphanamgrandin F)

3D PDB for NP0041519 (aphanamgrandin F)

SMILES for NP0041519 (aphanamgrandin F)

INCHI for NP0041519 (aphanamgrandin F)

Structure for NP0041519 (aphanamgrandin F)

3D Structure for NP0041519 (aphanamgrandin F)