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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 05:58:41 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242294

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate

Description

(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate, also known as 3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-11-oxo-3H,4H,5H,6H,6ah,9H,10H,11H,12H,15H,15BH-cycloundeca[e]isoindol-15-yl acetic acid, belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K. Based on a literature review very few articles have been published on (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004171503022D          

 37 40  0  0  0  0            999 V2000
    6.5019    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    6.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    6.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    3.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    3.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    4.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    5.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2326    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3324    1.5382    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 26  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

HMDB0242294
     RDKit          3D
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatr...
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.0340    3.3843    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.4986    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    1.0664    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1882    0.3307   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.8079   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.1211   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.4947   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -1.6198   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -1.9457    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -1.1278    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.0007    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    0.3175   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.9839   -2.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.4873   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1530   -3.6048   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4753   -1.0305   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.4041   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 68  1  0
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 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
M  END


  Mrv1533004171503022D          

 37 40  0  0  0  0            999 V2000
    6.5019    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6461    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324    1.5382    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 26  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242294

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(C=CCC(C)C(=O)C(C)(O)C=CC2OC(C)=O)C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)

> <INCHI_KEY>
SDZRWUKZFQQKKV-UHFFFAOYSA-N

> <FORMULA>
C30H37NO6

> <MOLECULAR_WEIGHT>
507.627

> <EXACT_MASS>
507.262087915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.096357432726975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.1152402896666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.004612692893485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.848232228884065

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3728268033187402

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
141.5228

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytochalasin D

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242294
     RDKit          3D
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatr...
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.0340    3.3843    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.4986    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    1.0664    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    0.8027    1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.3307   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.8079   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.1211   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.4947   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -1.6198   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -1.9457    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -1.1278    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.0007    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    0.3175   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.9839   -2.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.4873   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.1704   -2.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.3784   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.9487   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -1.8528   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -2.6953   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -3.6048   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -2.7741   -2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -1.5151    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -1.7708    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -1.4200    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.5006    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -0.1410    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.0483    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -1.5452    1.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    0.1617    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.3500    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.4537   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    1.6981   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    2.1214   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.6448    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    2.8186    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    3.3567   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    4.4377    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    3.0929    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.7671    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.2890    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    1.2746    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    1.1995    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.7325    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    1.7802   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.0305   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.4041   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -2.3045   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -2.8306    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -1.3867    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    0.6384    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.2032   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.4262   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.1454   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -4.5702   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.1740   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -3.8597   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -1.7770    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -2.1897    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -3.3054    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -2.5319   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -3.1667   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    0.2516    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -0.1485   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    0.9554    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    2.0480    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    1.8996    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.3564   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.4893   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    2.5230   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    3.2362   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    1.5294    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    3.6209    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    4.3130   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  2  1  0
 17  5  1  0
 13  8  1  0
 35 17  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 18 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.137   1.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.755   2.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.474   0.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.947   0.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.285   1.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.757   2.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.535   1.553   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.563  -0.046   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.113   2.143   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.845   1.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.912   3.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.372   4.103   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.134   4.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.256   6.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.965   7.139   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.366   8.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.273   9.741   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.666  11.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.152  11.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.245  10.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.852   9.061   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.753   6.501   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.125   5.245   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.886   5.432   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.557   4.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.779   4.954   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.003   6.787   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.016   8.065   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.449   9.496   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.539   7.840   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.201   4.364   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.423   5.302   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.846   4.712   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.731   6.088   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.501   4.783   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.047   3.185   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.687   2.871   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    6   13   26                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33    2   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0250719
HETATM    1  C1  UNL     1       0.569   1.620   3.972  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.890   0.826   2.999  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.961   1.114   2.018  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.464   2.546   2.156  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.647   0.749   0.627  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.782  -0.090   0.068  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.277   0.413  -1.271  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.376  -0.495  -1.692  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.676  -0.213  -1.333  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.656  -1.090  -1.750  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.364  -2.209  -2.496  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.078  -2.483  -2.847  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.092  -1.611  -2.434  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.161  -1.389  -0.086  1.00  0.00           N  
HETATM   15  C14 UNL     1       0.793  -1.097  -0.458  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.197  -1.812  -1.315  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.360   0.079   0.320  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.463   1.014  -0.582  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.540   1.567   0.129  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.665   2.902   0.470  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.821   3.445   1.223  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.738   3.679   0.114  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.768   0.461  -1.903  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.713  -0.219  -2.435  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.983  -0.804  -2.018  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.900  -1.038  -3.251  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.817  -2.138  -1.545  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.840  -0.087  -1.077  1.00  0.00           C  
HETATM   29  O5  UNL     1      -4.069   1.096  -1.246  1.00  0.00           O  
HETATM   30  C24 UNL     1      -4.451  -0.766   0.088  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.787  -0.124   0.449  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.553  -0.856   1.278  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.470  -1.849   1.168  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.174  -1.630   1.235  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.495  -0.335   1.439  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.201  -0.464   2.778  1.00  0.00           C  
HETATM   37  O6  UNL     1       1.073  -1.527   2.717  1.00  0.00           O  
HETATM   38  H1  UNL     1      -0.216   1.391   4.675  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.109   2.572   4.099  1.00  0.00           H  
HETATM   40  H3  UNL     1       2.836   0.488   2.373  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.193   2.761   1.350  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.971   2.711   3.119  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.622   3.251   2.015  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.724   1.713   0.028  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.651  -0.105   0.756  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.617   1.458  -1.218  1.00  0.00           H  
HETATM   47  H10 UNL     1       2.458   0.290  -2.009  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.847   0.666  -0.756  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.684  -0.839  -1.450  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.152  -2.864  -2.799  1.00  0.00           H  
HETATM   51  H14 UNL     1       4.818  -3.358  -3.434  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.071  -1.869  -2.738  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.589  -2.345   0.039  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.201   1.949  -0.760  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.393   2.688   1.759  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.431   4.053   0.514  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.434   4.164   1.986  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.080   0.704  -2.644  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.520  -0.446  -3.559  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.705  -1.755  -2.999  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.299  -1.481  -4.070  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.383  -0.092  -3.551  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.371  -2.679  -2.240  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.732  -1.834  -0.170  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.517  -0.381  -0.320  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.677   0.979   0.448  1.00  0.00           H  
HETATM   67  H30 UNL     1      -6.092  -0.511   1.421  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.269   0.147   1.586  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.229  -1.210   2.130  1.00  0.00           H  
HETATM   70  H33 UNL     1      -2.831  -2.897   1.027  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.518  -2.507   1.128  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.294   0.428   1.624  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.568  -0.681   3.538  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.484  -1.744   3.596  1.00  0.00           H  
CONECT    1    2    2   38   39
CONECT    2    3   36
CONECT    3    4    5   40
CONECT    4   41   42   43
CONECT    5    6   17   44
CONECT    6    7   14   45
CONECT    7    8   46   47
CONECT    8    9    9   13
CONECT    9   10   48
CONECT   10   11   11   49
CONECT   11   12   50
CONECT   12   13   13   51
CONECT   13   52
CONECT   14   15   53
CONECT   15   16   16   17
CONECT   17   18   35
CONECT   18   19   23   54
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   55   56   57
CONECT   23   24   24   58
CONECT   24   25   59
CONECT   25   26   27   28
CONECT   26   60   61   62
CONECT   27   63
CONECT   28   29   29   30
CONECT   30   31   32   64
CONECT   31   65   66   67
CONECT   32   33   68   69
CONECT   33   34   34   70
CONECT   34   35   71
CONECT   35   36   72
CONECT   36   37   73
CONECT   37   74
END

HMDB0242294
     RDKit          3D
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatr...
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.0340    3.3843    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.4986    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    1.0664    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    0.8027    1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.3307   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.8079   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.1211   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.4947   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -1.6198   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -1.9457    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -1.1278    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.0007    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    0.3175   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.9839   -2.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.4873   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.1704   -2.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.3784   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.9487   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -1.8528   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -2.6953   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -3.6048   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -2.7741   -2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -1.5151    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -1.7708    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -1.4200    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.5006    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -0.1410    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.0483    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -1.5452    1.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    0.1617    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.3500    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.4537   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    1.6981   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    2.1214   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.6448    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    2.8186    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    3.3567   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    4.4377    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    3.0929    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.7671    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.2890    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    1.2746    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    1.1995    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.7325    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    1.7802   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.0305   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.4041   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -2.3045   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -2.8306    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -1.3867    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    0.6384    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.2032   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.4262   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.1454   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -4.5702   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -3.1740   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -3.8597   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -1.7770    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -2.1897    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -3.3054    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -2.5319   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -3.1667   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    0.2516    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -0.1485   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    0.9554    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    2.0480    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518    1.8996    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.3564   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.4893   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    2.5230   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    3.2362   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    1.5294    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    3.6209    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    4.3130   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  2  1  0
 17  5  1  0
 13  8  1  0
 35 17  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 18 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetic acid	Generator
3-Benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-11-oxo-3H,4H,5H,6H,6ah,9H,10H,11H,12H,15H,15BH-cycloundeca[e]isoindol-15-yl acetic acid	HMDB

Chemical Formula

C₃₀H₃₇NO₆

Average Molecular Weight

507.627

Monoisotopic Molecular Weight

507.262087915

IUPAC Name

3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

Traditional Name

cytochalasin D

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(C=CCC(C)C(=O)C(C)(O)C=CC2OC(C)=O)C(O)C1=C

InChI Identifier

InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)

InChI Key

SDZRWUKZFQQKKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Not Available

Direct Parent

Cytochalasans

Alternative Parents

Substituents

Carbocyclic cytochalasan skeleton
Cytochalasan
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Acyloin
Monocyclic benzene moiety
Benzenoid
Pyrrolidone
2-pyrrolidone
Cyclic alcohol
Pyrrolidine
Tertiary alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Cyclic ketone
Ketone
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	3.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.52 m³·mol⁻¹	ChemAxon
Polarizability	54.1 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	255.801	30932474
DeepCCS	[M+Na]+	231.662	30932474
AllCCS	[M+H]+	222.7	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	224.5	32859911
AllCCS	[M+Na]+	225.0	32859911
AllCCS	[M-H]-	222.4	32859911
AllCCS	[M+Na-2H]-	224.4	32859911
AllCCS	[M+HCOO]-	226.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O	3816.9	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O	3468.0	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O	4755.1	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3741.7	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3452.6	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	4705.9	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3712.2	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3464.9	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	4852.7	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O	3794.5	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O	3456.6	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O	4698.7	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3666.6	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3521.2	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	4578.0	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3660.8	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3552.6	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	4733.0	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O	3717.7	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O	3525.6	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O	4563.5	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3565.1	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3521.2	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	4678.3	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #5	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3670.2	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #5	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3501.7	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #5	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	4524.7	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #6	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3615.7	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #6	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3508.4	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TMS,isomer #6	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	4671.7	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3534.6	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3579.5	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	4526.8	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3642.6	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	3553.2	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C	4341.0	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3598.2	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	3574.3	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O	4516.1	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3522.2	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3548.5	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	4463.8	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,4TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3522.1	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,4TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	3563.2	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,4TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C	4283.4	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O	4039.3	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O	3653.5	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O	4847.7	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3961.5	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3640.6	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4830.6	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	3935.8	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	3654.4	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4973.0	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O	4037.2	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O	3635.1	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,1TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O	4800.0	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4105.6	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3874.7	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4717.2	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4091.8	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	3901.1	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4886.3	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O	4188.0	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O	3874.1	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O	4689.4	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3990.6	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3884.6	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4857.1	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #5	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4123.3	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #5	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3856.3	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #5	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4674.2	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #6	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4062.5	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #6	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	3867.2	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,2TBDMS,isomer #6	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4831.5	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4143.8	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4067.1	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4700.1	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4316.7	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4039.6	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4486.5	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4236.5	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4061.8	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O	4686.4	Standard polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4164.0	Semi standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4048.0	Standard non polar	33892256
(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate,3TBDMS,isomer #4	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23C(OC(C)=O)C=CC(C)(O)C(O[Si](C)(C)C(C)(C)C)=C(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4646.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate 10V, Positive-QTOF	splash10-0a4l-0000950000-12404878a93119a9c48b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate 20V, Positive-QTOF	splash10-00di-0000900000-4fcefaece71024825e8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate 40V, Positive-QTOF	splash10-00gi-0000900000-d6b506d58495f64ea199	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate 10V, Negative-QTOF	splash10-0a4i-9000020000-3c895cf7a7ba1473b52e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate 40V, Negative-QTOF	splash10-0006-9003300000-985d9d30441006096032	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

30956

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate (HMDB0242294)

MOL for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

3D MOL for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

3D SDF for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

3D-SDF for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

PDB for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

3D PDB for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

SMILES for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

INCHI for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

Structure for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

3D Structure for HMDB0242294 ((16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra