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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:47 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030438

Secondary Accession Numbers

HMDB30438

Metabolite Identification

Common Name

Rollinecin A

Description

Rollinecin A belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Rollinecin A.

Structure

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


  Mrv0541 05061305142D          

 44 45  0  0  0  0            999 V2000
  -13.6153   17.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074   11.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2798   16.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4593   16.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237   16.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3032   15.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   15.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1472   15.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   14.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912   14.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6556   13.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   13.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996   12.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   12.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   11.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   13.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    9.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   12.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   11.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   11.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 35 33  1  0  0  0  0
 36 26  1  0  0  0  0
 36 34  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 37  2  0  0  0  0
 43 29  1  0  0  0  0
 43 37  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  1  0  0  0  0
M  END

HMDB0030438
     RDKit          3D
Rollinecin A
112113  0  0  0  0  0  0  0  0999 V2000
  -12.3690    1.0093   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7252    1.9232   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0072    1.2692    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9634    0.5107    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3917   -0.6584    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3520   -1.3807    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2177   -0.4844    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4923    0.0319    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9011   -1.0819   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882   -0.5743   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    0.3592   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -0.3537   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.6497   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.1089   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    0.2267    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.4577    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -1.1313    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.7955    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.8590    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -1.6682   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -2.2535    2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -1.3852    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.6611    2.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -1.5771    2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.5990    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.8070    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.1591   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.4650   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310    0.0778    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.4748   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -0.1794   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.1991   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349    1.6686   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    2.1341   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644    1.5252   -3.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303    2.1418   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8733    0.8721   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7529    0.5667    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2069   -0.8155    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3018   -0.9109    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -1.2704   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4498   -0.2925   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   -0.3861   -2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -0.7935    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9182    1.3349   -3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7637    0.0028   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3111    1.0323   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6796    2.4544   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9834    2.7651   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8848    0.5546    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4928    2.0453    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4271    0.1201    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1507    1.1902    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1791   -1.3974    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0088   -2.2453    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5111    0.3276    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4866   -1.1301    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1738    0.6814   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7205   -1.7648   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2339   -1.7322    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -1.4851   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698   -0.0901   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6433   -2.0137    3.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.5870    3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.3802    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9305    1.2506    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.7563    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9292   -0.0009    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
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M  END


  Mrv0541 05061305142D          

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M  END
> <DATABASE_ID>
HMDB0030438

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3

> <INCHI_KEY>
XNZJLZFJXAKNCP-UHFFFAOYSA-N

> <FORMULA>
C37H68O7

> <MOLECULAR_WEIGHT>
624.9316

> <EXACT_MASS>
624.49650453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
79.12268516720913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
8.595391968000001

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.341400765270208

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.83294183568087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.686196745264545

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
178.5452

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030438
     RDKit          3D
Rollinecin A
112113  0  0  0  0  0  0  0  0999 V2000
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    7.4549   -1.2605   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    0.2051   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -0.2798   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260   -0.2318   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    2.1924   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454    2.0289   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3830    3.2433   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8630    1.9209   -3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996    2.4944   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    2.9443   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3757    1.2397    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.4694    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9257   -1.8009    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9070   -1.0303    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -0.0009    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 18 44  1  0
 44 15  1  0
 42 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
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 27 91  1  0
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 29 94  1  0
 29 95  1  0
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 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 35105  1  0
 36106  1  0
 36107  1  0
 38108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 40112  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -25.415  32.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.134  20.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.789  31.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.257  31.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.631  29.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.099  29.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.473  28.396   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.941  28.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.315  26.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.829  19.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.495  20.272   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.163  20.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.784  26.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.838  19.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.496  19.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.157  25.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.172  20.272   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.830  20.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.626  25.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.506  19.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.164  19.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.999  23.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.173  19.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.507  20.272   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.611  20.791   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.581  19.646   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.572  19.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.831  19.502   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.602  20.791   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.165  20.272   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.839  20.272   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.498  20.272   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.468  23.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.840  19.502   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.841  22.124   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.174  20.272   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.326  21.804   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.839  21.812   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.498  21.812   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -11.563  24.777   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.840  17.962   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.181  22.835   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.832  22.124   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.335  21.804   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   15                                                       
CONECT   13    9   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   31                                                       
CONECT   21   18   32                                                       
CONECT   22   19   33                                                       
CONECT   23   24   31                                                       
CONECT   24   23   34                                                       
CONECT   25   26   35                                                       
CONECT   26   25   36                                                       
CONECT   27   29   30                                                       
CONECT   28   30   32                                                       
CONECT   29    2   27   43                                                  
CONECT   30   27   28   37                                                  
CONECT   31   20   23   38                                                  
CONECT   32   21   28   39                                                  
CONECT   33   22   35   40                                                  
CONECT   34   24   36   41                                                  
CONECT   35   25   33   44                                                  
CONECT   36   26   34   44                                                  
CONECT   37   30   42   43                                                  
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   37                                                            
CONECT   43   29   37                                                       
CONECT   44   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0030438
HETATM    1  C1  UNL     1     -12.369   1.009  -2.145  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.725   1.923  -1.027  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.007   1.269   0.260  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.963   0.511   0.968  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.392  -0.658   0.251  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.352  -1.381   1.122  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.218  -0.484   1.488  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.492   0.032   0.283  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.901  -1.082  -0.540  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.188  -0.574  -1.761  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.069   0.359  -1.458  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.030  -0.354  -0.595  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.954   0.650  -0.328  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.364   1.109  -1.520  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.861   0.227   0.570  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.298  -0.458   1.848  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.981  -1.131   2.271  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.072  -0.796   1.082  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.034  -1.859   0.840  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.607  -1.668  -0.330  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.682  -2.254   2.049  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.455  -1.385   2.902  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.691  -0.661   2.634  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.733  -1.577   2.270  1.00  0.00           O  
HETATM   25  C22 UNL     1       2.793   0.599   1.914  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.494   0.807   0.516  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.227   0.159  -0.575  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.680   0.465  -0.754  1.00  0.00           C  
HETATM   29  C26 UNL     1       5.631   0.078   0.299  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.061   0.475  -0.057  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.530  -0.179  -1.315  1.00  0.00           C  
HETATM   32  C29 UNL     1       8.983   0.199  -1.650  1.00  0.00           C  
HETATM   33  C30 UNL     1       9.135   1.669  -1.854  1.00  0.00           C  
HETATM   34  C31 UNL     1      10.512   2.134  -2.203  1.00  0.00           C  
HETATM   35  O4  UNL     1      10.964   1.525  -3.376  1.00  0.00           O  
HETATM   36  C32 UNL     1      11.530   2.142  -1.140  1.00  0.00           C  
HETATM   37  C33 UNL     1      11.873   0.872  -0.493  1.00  0.00           C  
HETATM   38  C34 UNL     1      11.753   0.567   0.791  1.00  0.00           C  
HETATM   39  C35 UNL     1      12.207  -0.816   1.042  1.00  0.00           C  
HETATM   40  C36 UNL     1      13.302  -0.911   2.061  1.00  0.00           C  
HETATM   41  O5  UNL     1      12.654  -1.270  -0.197  1.00  0.00           O  
HETATM   42  C37 UNL     1      12.450  -0.292  -1.150  1.00  0.00           C  
HETATM   43  O6  UNL     1      12.718  -0.386  -2.396  1.00  0.00           O  
HETATM   44  O7  UNL     1      -2.033  -0.793   0.038  1.00  0.00           O  
HETATM   45  H1  UNL     1     -12.918   1.335  -3.094  1.00  0.00           H  
HETATM   46  H2  UNL     1     -12.764   0.003  -1.945  1.00  0.00           H  
HETATM   47  H3  UNL     1     -11.311   1.032  -2.455  1.00  0.00           H  
HETATM   48  H4  UNL     1     -13.680   2.454  -1.336  1.00  0.00           H  
HETATM   49  H5  UNL     1     -11.983   2.765  -0.942  1.00  0.00           H  
HETATM   50  H6  UNL     1     -13.885   0.555   0.062  1.00  0.00           H  
HETATM   51  H7  UNL     1     -13.493   2.045   0.941  1.00  0.00           H  
HETATM   52  H8  UNL     1     -12.427   0.120   1.916  1.00  0.00           H  
HETATM   53  H9  UNL     1     -11.151   1.190   1.347  1.00  0.00           H  
HETATM   54  H10 UNL     1     -12.179  -1.397   0.020  1.00  0.00           H  
HETATM   55  H11 UNL     1     -10.869  -0.338  -0.675  1.00  0.00           H  
HETATM   56  H12 UNL     1     -10.876  -1.731   2.031  1.00  0.00           H  
HETATM   57  H13 UNL     1     -10.009  -2.245   0.567  1.00  0.00           H  
HETATM   58  H14 UNL     1      -9.511   0.328   2.187  1.00  0.00           H  
HETATM   59  H15 UNL     1      -8.487  -1.130   2.061  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.646   0.674   0.632  1.00  0.00           H  
HETATM   61  H17 UNL     1      -9.174   0.681  -0.289  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.721  -1.765  -0.915  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.234  -1.732   0.056  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.789  -1.485  -2.292  1.00  0.00           H  
HETATM   65  H21 UNL     1      -7.870  -0.090  -2.479  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.575   0.765  -2.359  1.00  0.00           H  
HETATM   67  H23 UNL     1      -6.435   1.248  -0.895  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.467  -0.764   0.314  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.597  -1.170  -1.214  1.00  0.00           H  
HETATM   70  H26 UNL     1      -4.407   1.581   0.139  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.202   0.286  -2.051  1.00  0.00           H  
HETATM   72  H28 UNL     1      -2.223   1.104   0.804  1.00  0.00           H  
HETATM   73  H29 UNL     1      -3.671   0.229   2.604  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.990  -1.288   1.603  1.00  0.00           H  
HETATM   75  H31 UNL     1      -1.626  -0.605   3.159  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.075  -2.213   2.355  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.695   0.229   1.148  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.717  -2.798   0.598  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.108  -1.959  -1.136  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.296  -3.204   1.765  1.00  0.00           H  
HETATM   81  H37 UNL     1      -0.117  -2.795   2.710  1.00  0.00           H  
HETATM   82  H38 UNL     1       1.643  -2.014   3.894  1.00  0.00           H  
HETATM   83  H39 UNL     1       0.765  -0.587   3.405  1.00  0.00           H  
HETATM   84  H40 UNL     1       3.102  -0.380   3.713  1.00  0.00           H  
HETATM   85  H41 UNL     1       3.508  -2.479   2.604  1.00  0.00           H  
HETATM   86  H42 UNL     1       3.652   1.235   2.276  1.00  0.00           H  
HETATM   87  H43 UNL     1       1.931   1.251   2.452  1.00  0.00           H  
HETATM   88  H44 UNL     1       1.400   0.756   0.299  1.00  0.00           H  
HETATM   89  H45 UNL     1       2.669   1.951   0.332  1.00  0.00           H  
HETATM   90  H46 UNL     1       3.064  -0.958  -0.633  1.00  0.00           H  
HETATM   91  H47 UNL     1       2.738   0.508  -1.542  1.00  0.00           H  
HETATM   92  H48 UNL     1       5.041  -0.043  -1.713  1.00  0.00           H  
HETATM   93  H49 UNL     1       4.725   1.559  -1.009  1.00  0.00           H  
HETATM   94  H50 UNL     1       5.417   0.408   1.320  1.00  0.00           H  
HETATM   95  H51 UNL     1       5.668  -1.059   0.387  1.00  0.00           H  
HETATM   96  H52 UNL     1       7.728   0.345   0.792  1.00  0.00           H  
HETATM   97  H53 UNL     1       6.992   1.586  -0.248  1.00  0.00           H  
HETATM   98  H54 UNL     1       7.455  -1.260  -1.212  1.00  0.00           H  
HETATM   99  H55 UNL     1       6.961   0.205  -2.211  1.00  0.00           H  
HETATM  100  H56 UNL     1       9.143  -0.280  -2.664  1.00  0.00           H  
HETATM  101  H57 UNL     1       9.626  -0.232  -0.890  1.00  0.00           H  
HETATM  102  H58 UNL     1       8.755   2.192  -0.934  1.00  0.00           H  
HETATM  103  H59 UNL     1       8.445   2.029  -2.666  1.00  0.00           H  
HETATM  104  H60 UNL     1      10.383   3.243  -2.520  1.00  0.00           H  
HETATM  105  H61 UNL     1      11.863   1.921  -3.581  1.00  0.00           H  
HETATM  106  H62 UNL     1      12.500   2.494  -1.626  1.00  0.00           H  
HETATM  107  H63 UNL     1      11.329   2.944  -0.380  1.00  0.00           H  
HETATM  108  H64 UNL     1      11.376   1.240   1.535  1.00  0.00           H  
HETATM  109  H65 UNL     1      11.367  -1.469   1.374  1.00  0.00           H  
HETATM  110  H66 UNL     1      13.926  -1.801   1.787  1.00  0.00           H  
HETATM  111  H67 UNL     1      12.907  -1.030   3.099  1.00  0.00           H  
HETATM  112  H68 UNL     1      13.929  -0.001   2.084  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   44   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   44   77
CONECT   19   20   21   78
CONECT   20   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   25   84
CONECT   24   85
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35   36  104
CONECT   35  105
CONECT   36   37  106  107
CONECT   37   38   38   42
CONECT   38   39  108
CONECT   39   40   41  109
CONECT   40  110  111  112
CONECT   41   42
CONECT   42   43   43
END

HMDB0030438
     RDKit          3D
Rollinecin A
112113  0  0  0  0  0  0  0  0999 V2000
  -12.3690    1.0093   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7252    1.9232   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0072    1.2692    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9634    0.5107    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3917   -0.6584    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3520   -1.3807    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2177   -0.4844    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4923    0.0319    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9011   -1.0819   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882   -0.5743   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    0.3592   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -0.3537   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.6497   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.1089   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    0.2267    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.4577    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -1.1313    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.7955    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.8590    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -1.6682   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -2.2535    2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -1.3852    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.6611    2.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -1.5771    2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.5990    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.8070    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.1591   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.4650   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310    0.0778    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.4748   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -0.1794   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.1991   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349    1.6686   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    2.1341   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644    1.5252   -3.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303    2.1418   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8733    0.8721   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7529    0.5667    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2069   -0.8155    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3018   -0.9109    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -1.2704   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4498   -0.2925   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   -0.3861   -2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -0.7935    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9182    1.3349   -3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7637    0.0028   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3111    1.0323   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6796    2.4544   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8763   -1.7311    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8698   -0.0901   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4671   -0.7636    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4074    1.5806    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.2859   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.1037    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    0.2295    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -1.2881    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7655   -0.5870    3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.3802    3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.4788    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    1.2350    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    1.2506    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.7563    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.9510    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -0.9576   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.5079   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -0.0426   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.5595   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.4084    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681   -1.0587    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    0.3450    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    1.5860   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -1.2605   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    0.2051   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -0.2798   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260   -0.2318   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    2.1924   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454    2.0289   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3830    3.2433   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8630    1.9209   -3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3291    2.9443   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3757    1.2397    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.4694    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9257   -1.8009    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9070   -1.0303    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -0.0009    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rollinecin a	MeSH

Chemical Formula

C₃₇H₆₈O₇

Average Molecular Weight

624.9316

Monoisotopic Molecular Weight

624.49650453

IUPAC Name

5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-5H-furan-2-one

CAS Registry Number

177861-02-8

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3

InChI Key

XNZJLZFJXAKNCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030438)
Cell membrane (HMDB: HMDB0030438)

Biofluid or Excreta

Urine (HMDB: HMDB0030438)

Cellular substructure

Extracellular (HMDB: HMDB0030438)
Membrane (HMDB: HMDB0030438)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030438)

Source

Endogenous

Endogenous (HMDB: HMDB0030438)

Plant

Plant (HMDB: HMDB0030438)

Animal

Animal (HMDB: HMDB0030438)

Exogenous

Food

Food (HMDB: HMDB0030438)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030438)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030438)

Cellular process

Cell signaling (HMDB: HMDB0030438)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030438)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030438)

Nutrient

Nutrient (HMDB: HMDB0030438)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030438)

Emulsifier (HMDB: HMDB0030438)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61 - 62 °C	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
Water Solubility	0.00096 g/L	ALOGPS
logP	6.98	ALOGPS
logP	8.6	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	178.55 m³·mol⁻¹	ChemAxon
Polarizability	79.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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
DarkChem	[M+H]+	255.021	31661259
DarkChem	[M-H]-	249.813	31661259
DeepCCS	[M+H]+	261.231	30932474
DeepCCS	[M-H]-	258.873	30932474
DeepCCS	[M-2H]-	291.757	30932474
DeepCCS	[M+Na]+	267.324	30932474
AllCCS	[M+H]+	274.4	32859911
AllCCS	[M+H-H2O]+	273.4	32859911
AllCCS	[M+NH4]+	275.3	32859911
AllCCS	[M+Na]+	275.6	32859911
AllCCS	[M-H]-	243.8	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	253.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rollinecin A	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O	4527.3	Standard polar	33892256
Rollinecin A	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O	4021.3	Standard non polar	33892256
Rollinecin A	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O	4786.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rollinecin A,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1	4880.3	Semi standard non polar	33892256
Rollinecin A,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4890.9	Semi standard non polar	33892256
Rollinecin A,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4914.5	Semi standard non polar	33892256
Rollinecin A,1TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4896.1	Semi standard non polar	33892256
Rollinecin A,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4851.9	Semi standard non polar	33892256
Rollinecin A,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4843.5	Semi standard non polar	33892256
Rollinecin A,2TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4824.7	Semi standard non polar	33892256
Rollinecin A,2TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4852.4	Semi standard non polar	33892256
Rollinecin A,2TMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4839.1	Semi standard non polar	33892256
Rollinecin A,2TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4842.5	Semi standard non polar	33892256
Rollinecin A,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4783.5	Semi standard non polar	33892256
Rollinecin A,3TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4768.7	Semi standard non polar	33892256
Rollinecin A,3TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4742.2	Semi standard non polar	33892256
Rollinecin A,3TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4747.9	Semi standard non polar	33892256
Rollinecin A,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1	5095.3	Semi standard non polar	33892256
Rollinecin A,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5105.9	Semi standard non polar	33892256
Rollinecin A,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5123.3	Semi standard non polar	33892256
Rollinecin A,1TBDMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5113.4	Semi standard non polar	33892256
Rollinecin A,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(O)CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5289.6	Semi standard non polar	33892256
Rollinecin A,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5282.5	Semi standard non polar	33892256
Rollinecin A,2TBDMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5274.1	Semi standard non polar	33892256
Rollinecin A,2TBDMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5290.0	Semi standard non polar	33892256
Rollinecin A,2TBDMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5283.2	Semi standard non polar	33892256
Rollinecin A,2TBDMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5304.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1669415000-32ea23a1a437db8ad0a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (1 TMS) - 70eV, Positive	splash10-004i-4561927000-da60c9fcdfbdbd875502	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollinecin A GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 10V, Positive-QTOF	splash10-0a4r-0001069000-cf1b626a7ffbf8f9d9a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 20V, Positive-QTOF	splash10-0a4i-1734192000-7ceb97d394d7c99e5159	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 40V, Positive-QTOF	splash10-014r-4954160000-6f49e0d2b24a0378bfaa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 10V, Negative-QTOF	splash10-00di-1100039000-0cc1c7233975d18de41a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 20V, Negative-QTOF	splash10-0002-9311134000-0572ee328ce5858a0633	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 40V, Negative-QTOF	splash10-0007-5395260000-e3bfac7d4eaba186bd03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 10V, Negative-QTOF	splash10-00di-2100109000-2dbb8ad3ebc7bfcae449	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 20V, Negative-QTOF	splash10-0229-3653449000-c318abe603cdd62b13cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 40V, Negative-QTOF	splash10-07br-9207510000-3b3eba2baaa3b69dc5ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 10V, Positive-QTOF	splash10-052r-1110495000-5a9feb31586c7005a304	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 20V, Positive-QTOF	splash10-000i-5101393000-a30cc888b651fee5174e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollinecin A 40V, Positive-QTOF	splash10-0a4l-9101100000-dce58602c1e7f7e16c8c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002302

KNApSAcK ID

C00057153

Chemspider ID

35013194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78172839

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Rollinecin A (HMDB0030438)

MOL for HMDB0030438 (Rollinecin A)

3D MOL for HMDB0030438 (Rollinecin A)

3D SDF for HMDB0030438 (Rollinecin A)

3D-SDF for HMDB0030438 (Rollinecin A)

PDB for HMDB0030438 (Rollinecin A)

3D PDB for HMDB0030438 (Rollinecin A)

SMILES for HMDB0030438 (Rollinecin A)

INCHI for HMDB0030438 (Rollinecin A)

Structure for HMDB0030438 (Rollinecin A)

3D Structure for HMDB0030438 (Rollinecin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra