Hmdb loader

Showing metabocard for hemicalyculin A (HMDB0253083)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:15:54 UTC
Update Date2021-09-26 23:06:05 UTC
HMDB IDHMDB0253083
Secondary Accession NumbersNone
Metabolite Identification
Common Namehemicalyculin A
Descriptionhemicalyculin A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on hemicalyculin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hemicalyculin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically hemicalyculin A 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253083 (hemicalyculin A)


  Mrv1652309112113162D          

 69 71  0  0  0  0            999 V2000
   -0.6233   -8.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -9.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -9.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095  -10.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300  -10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175  -11.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696  -11.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232  -11.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370  -10.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377  -11.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522  -11.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377  -12.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522  -13.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666  -12.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522  -13.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377  -14.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666  -14.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6666  -15.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522  -15.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811  -15.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956  -15.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956  -14.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8101  -15.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5245  -15.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2390  -15.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6679  -16.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1083   -7.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -6.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1205   -5.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -6.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9797   -5.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1218   -7.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -4.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -6.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -9.6040    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
  3  4  1  0  0  0  0
  4  5  1  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
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 27 28  1  4  0  0  0
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 29 30  1  4  0  0  0
 30 31  3  0  0  0  0
 28 32  1  0  0  0  0
 24 33  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
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 46 50  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 59 67  1  0  0  0  0
 58 68  1  0  0  0  0
  3 69  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253083 (hemicalyculin A)

HMDB0253083
     RDKit          3D
hemicalyculin A
154156  0  0  0  0  0  0  0  0999 V2000
   15.2282    3.1304    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052    1.8132    1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3109    1.3101    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8253   -0.1063    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575   -0.1940    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319   -1.5322    0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057    0.6068   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9848    1.9410   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1272    0.5383   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5038   -0.5094   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    1.6574    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.6646    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    0.5600    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.7047    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -0.3541    2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    1.0926    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    0.4552    0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.2303   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    1.0685   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    0.1751   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.0637   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.8602    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.9904    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -1.7978    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.8148    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    0.4718    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.3853    2.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    0.1719    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -0.4964    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.0845    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.2595    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.4724   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -0.9956   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.0895   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.7189   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -1.6628   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818    0.3141   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434    1.1388   -2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2446    0.9265   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556    2.1151   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410    0.0615    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268   -1.2794    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376    0.1463   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6856    0.6282   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3614    0.4094   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6451    1.2124    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4800    1.3875    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8534    1.6299   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8862    2.2436    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0391    2.6148   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0681    3.2330    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9662    3.5044    2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1993    3.5805    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2641    4.1981    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1468    4.7213    1.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -2.7109    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -3.4597   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -4.8296   -1.1222 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3618   -4.6522   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -4.8423   -2.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -6.2709   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.9727    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -3.3452    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -4.1758    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    2.3922   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    2.2739    0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2700   -0.6523   -1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7421   -0.7044   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8220   -2.0312   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3263    3.2293    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492    3.4942    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300    3.7937    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655    1.9919   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4310    1.1847    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -0.7155    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1211    0.2570    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9543   -1.8223    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7666    0.2498   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6865    2.3884   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0961    2.5138    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5055    1.4798   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908    2.6232    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -0.4577    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    0.5989    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171    1.6562    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0253083 (hemicalyculin A)


  Mrv1652309112113162D          

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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 59 67  1  0  0  0  0
 58 68  1  0  0  0  0
  3 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253083

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(C(O)C(O)C(=O)NCCC(C)C1=NC(C=CCC2OC3(CC(O)C2C)OC(C(C)CC(C)C(C)C(C)C(C)C=C(C)C(C)=CC=CC(C)=CC#N)C(OP(O)(O)=O)C3(C)C)=CO1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H85N4O12P/c1-31(22-24-53)18-16-19-32(2)34(4)26-35(5)38(8)39(9)36(6)27-37(7)47-48(68-69(61,62)63)51(11,12)52(67-47)28-43(57)40(10)44(66-52)21-17-20-41-29-65-50(55-41)33(3)23-25-54-49(60)46(59)45(58)42(30-64-15)56(13)14/h16-20,22,26,29,33,35-40,42-48,57-59H,21,23,25,27-28,30H2,1-15H3,(H,54,60)(H2,61,62,63)

> <INCHI_KEY>
DDLAOQXXRIYRDI-UHFFFAOYSA-N

> <FORMULA>
C52H85N4O12P

> <MOLECULAR_WEIGHT>
989.242

> <EXACT_MASS>
988.590161191

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
110.35933464872825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(15-cyano-4,5,6,7,9,10,14-heptamethylpentadeca-8,10,12,14-tetraen-2-yl)-7-[3-(2-{4-[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl}-1,3-oxazol-4-yl)prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.789401874006159

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.242810551543894

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2236419266391323

> <JCHEM_PKA_STRONGEST_BASIC>
8.216788104463431

> <JCHEM_POLAR_SURFACE_AREA>
237.29999999999998

> <JCHEM_REFRACTIVITY>
271.50960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(15-cyano-4,5,6,7,9,10,14-heptamethylpentadeca-8,10,12,14-tetraen-2-yl)-7-[3-(2-{4-[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl}-1,3-oxazol-4-yl)prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253083 (hemicalyculin A)

HMDB0253083
     RDKit          3D
hemicalyculin A
154156  0  0  0  0  0  0  0  0999 V2000
   15.2282    3.1304    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052    1.8132    1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3109    1.3101    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8253   -0.1063    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575   -0.1940    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319   -1.5322    0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057    0.6068   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9848    1.9410   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1272    0.5383   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5038   -0.5094   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    1.6574    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.6646    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    0.5600    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    0.7047    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -0.3541    2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    1.0926    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    0.4552    0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.2303   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    1.0685   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    0.1751   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.0637   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.8602    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.9904    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -1.7978    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.8148    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    0.4718    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.3853    2.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    0.1719    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -0.4964    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.0845    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.2595    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.4724   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -0.9956   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.0895   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.7189   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -1.6628   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818    0.3141   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434    1.1388   -2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2446    0.9265   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556    2.1151   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410    0.0615    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268   -1.2794    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376    0.1463   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6856    0.6282   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3614    0.4094   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6451    1.2124    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4800    1.3875    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8534    1.6299   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8862    2.2436    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0391    2.6148   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0681    3.2330    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9662    3.5044    2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1993    3.5805    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2641    4.1981    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1468    4.7213    1.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -2.7109    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -3.4597   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -4.8296   -1.1222 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3618   -4.6522   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -4.8423   -2.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -6.2709   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.9727    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -3.3452    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -4.1758    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    2.3922   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    2.2739    0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2700   -0.6523   -1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7421   -0.7044   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8220   -2.0312   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3263    3.2293    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492    3.4942    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300    3.7937    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655    1.9919   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4310    1.1847    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -0.7155    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1211    0.2570    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9543   -1.8223    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7666    0.2498   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6865    2.3884   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0961    2.5138    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5055    1.4798   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908    2.6232    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -0.4577    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    0.5989    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171    1.6562    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387   -0.6322    3.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    0.0451    3.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939   -1.2384    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.8994   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    0.3202   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -1.9440   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -1.1565   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.4792   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -1.2009    3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -0.5578    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.9572    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    1.8472    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.0298    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -1.5260    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -0.6105    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.0853    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -0.8022    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035    0.5032   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -0.9136   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -0.2937   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.9758   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    0.8371   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    0.7756   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.2445   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -2.6862   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307   -1.8214   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -1.2731   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4489   -0.4089   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    0.5070   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3332    1.4851   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581    2.0600   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283    1.3366    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531    1.7557   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    2.9834   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7966    2.3642   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7335    0.6442    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8334   -1.9857   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9088   -1.7638    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168   -1.2065    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2557   -0.3506   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6118   -0.0602   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6196    1.4248   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2143   -0.2214   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4676    1.2487    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7719    0.6296    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0871    2.3894    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0764    1.4650   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7735    2.4387    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2272    2.4517   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2617    2.5938    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9640    3.8535    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7146    4.3121    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2861    3.3839   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -3.1408    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -4.7295   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -6.7686   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.8721    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -3.1401    3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -4.4386    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -5.1304    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -4.2318   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -4.1232    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    3.2708   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0856   -0.8987   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0308   -1.5319   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1709    0.2296   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8189   -2.6174   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5557   -2.5352   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8239   -2.0403   -1.7059 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  3
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
 51 53  2  3
 53 54  1  0
 54 55  3  0
 31 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 62  1  0
 62 63  1  0
 62 64  1  0
 18 65  2  0
 65 66  1  0
  4 67  1  0
 67 68  1  0
 67 69  1  0
 66 16  1  0
 28 22  1  0
 62 24  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  3 73  1  0
  3 74  1  0
  4 75  1  0
  5 76  1  0
  6 77  1  0
  7 78  1  0
  8 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 15 86  1  0
 15 87  1  0
 15 88  1  0
 19 89  1  0
 20 90  1  0
 21 91  1  0
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 22 93  1  0
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 28 98  1  0
 29 99  1  0
 29100  1  0
 29101  1  0
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 36110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 38114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 42122  1  0
 42123  1  0
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 45128  1  0
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 65148  1  0
 68149  1  0
 68150  1  0
 68151  1  0
 69152  1  0
 69153  1  0
 69154  1  0
M  END
Download

PDB for HMDB0253083 (hemicalyculin A)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.164 -15.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.790 -16.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.885 -18.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.511 -19.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.043 -19.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.273 -20.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.303 -22.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.710 -21.508   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.549 -19.976   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.044 -22.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.377 -21.508   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.044 -23.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.377 -24.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.711 -23.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.377 -26.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.044 -26.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.711 -26.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.045 -26.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.711 -28.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.377 -29.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.045 -29.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.378 -28.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.378 -26.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.712 -29.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.046 -28.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.379 -29.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.713 -28.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.047 -29.208   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.380 -28.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.714 -29.208   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -22.048 -29.978   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0     -18.047 -30.748   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.712 -30.748   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.983 -23.641   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      -4.127 -24.671   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      -5.158 -23.527   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.097 -25.816   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.272 -25.702   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.859 -20.378   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.017 -21.882   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.948 -18.410   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.322 -17.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.227 -15.758   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.600 -14.351   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.069 -14.190   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.442 -12.783   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.212 -11.449   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.182 -10.305   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.225 -10.931   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.064 -12.463   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.559 -10.161   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.559  -8.621   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.892 -10.931   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.226 -10.161   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       5.560 -10.931   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       6.893 -10.161   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.893  -8.621   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.227 -10.931   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.561 -10.161   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.894 -10.931   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.228 -10.161   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.562 -10.931   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.895 -10.161   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      10.894 -12.471   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      12.228 -13.241   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.561 -13.241   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.561  -8.621   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.227 -12.471   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.647 -17.927   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   69                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   41                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6    8   34                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   28                                                            
CONECT   33   24                                                            
CONECT   34    7   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    5   42                                                       
CONECT   42   41    2   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   46                                                       
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   68                                                  
CONECT   59   58   60   67                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   60   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   59                                                            
CONECT   68   58                                                            
CONECT   69    3                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
Download

3D PDB for HMDB0253083 (hemicalyculin A)

COMPND    HMDB0253083
HETATM    1  C1  UNL     1      15.228   3.130   1.772  1.00  0.00           C  
HETATM    2  O1  UNL     1      14.805   1.813   1.549  1.00  0.00           O  
HETATM    3  C2  UNL     1      15.311   1.310   0.372  1.00  0.00           C  
HETATM    4  C3  UNL     1      14.825  -0.106   0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1      13.358  -0.194   0.341  1.00  0.00           C  
HETATM    6  O2  UNL     1      12.932  -1.532   0.322  1.00  0.00           O  
HETATM    7  C5  UNL     1      12.606   0.607  -0.721  1.00  0.00           C  
HETATM    8  O3  UNL     1      12.985   1.941  -0.645  1.00  0.00           O  
HETATM    9  C6  UNL     1      11.127   0.538  -0.391  1.00  0.00           C  
HETATM   10  O4  UNL     1      10.504  -0.509  -0.616  1.00  0.00           O  
HETATM   11  N1  UNL     1      10.502   1.657   0.164  1.00  0.00           N  
HETATM   12  C7  UNL     1       9.101   1.665   0.508  1.00  0.00           C  
HETATM   13  C8  UNL     1       8.768   0.560   1.488  1.00  0.00           C  
HETATM   14  C9  UNL     1       7.335   0.705   1.920  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.874  -0.354   2.858  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.415   1.093   0.861  1.00  0.00           C  
HETATM   17  N2  UNL     1       5.364   0.455   0.285  1.00  0.00           N  
HETATM   18  C12 UNL     1       4.803   1.230  -0.670  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.658   1.069  -1.515  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.753   0.175  -1.577  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.554  -1.064  -0.763  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.266  -0.860   0.027  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.910  -1.990   0.728  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.464  -1.798   1.140  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.441  -0.815   2.287  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.235   0.472   1.818  1.00  0.00           C  
HETATM   27  O6  UNL     1       0.382   1.385   2.846  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.561   0.172   1.154  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.517  -0.496   2.120  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.966  -1.085   0.052  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.397  -1.259   0.094  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.878  -0.472  -1.047  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.321  -0.996  -2.389  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.202   0.090  -1.160  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.458  -0.719  -1.224  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.472  -1.663  -2.407  1.00  0.00           C  
HETATM   37  C28 UNL     1      -6.582   0.314  -1.495  1.00  0.00           C  
HETATM   38  C29 UNL     1      -6.343   1.139  -2.710  1.00  0.00           C  
HETATM   39  C30 UNL     1      -7.245   0.926  -0.356  1.00  0.00           C  
HETATM   40  C31 UNL     1      -8.156   2.115  -0.910  1.00  0.00           C  
HETATM   41  C32 UNL     1      -8.441   0.062   0.221  1.00  0.00           C  
HETATM   42  C33 UNL     1      -8.027  -1.279   0.627  1.00  0.00           C  
HETATM   43  C34 UNL     1      -9.538   0.146  -0.800  1.00  0.00           C  
HETATM   44  C35 UNL     1     -10.686   0.628  -0.749  1.00  0.00           C  
HETATM   45  C36 UNL     1     -11.361   0.409  -2.220  1.00  0.00           C  
HETATM   46  C37 UNL     1     -11.645   1.212   0.073  1.00  0.00           C  
HETATM   47  C38 UNL     1     -11.480   1.387   1.570  1.00  0.00           C  
HETATM   48  C39 UNL     1     -12.853   1.630  -0.356  1.00  0.00           C  
HETATM   49  C40 UNL     1     -13.886   2.244   0.418  1.00  0.00           C  
HETATM   50  C41 UNL     1     -15.039   2.615  -0.123  1.00  0.00           C  
HETATM   51  C42 UNL     1     -16.068   3.233   0.664  1.00  0.00           C  
HETATM   52  C43 UNL     1     -15.966   3.504   2.111  1.00  0.00           C  
HETATM   53  C44 UNL     1     -17.199   3.581   0.049  1.00  0.00           C  
HETATM   54  C45 UNL     1     -18.264   4.198   0.761  1.00  0.00           C  
HETATM   55  N3  UNL     1     -19.147   4.721   1.328  1.00  0.00           N  
HETATM   56  C46 UNL     1      -2.458  -2.711   0.168  1.00  0.00           C  
HETATM   57  O8  UNL     1      -2.153  -3.460  -0.930  1.00  0.00           O  
HETATM   58  P1  UNL     1      -3.130  -4.830  -1.122  1.00  0.00           P  
HETATM   59  O9  UNL     1      -4.362  -4.652  -0.255  1.00  0.00           O  
HETATM   60  O10 UNL     1      -3.674  -4.842  -2.734  1.00  0.00           O  
HETATM   61  O11 UNL     1      -2.340  -6.271  -0.833  1.00  0.00           O  
HETATM   62  C47 UNL     1      -1.278  -2.973   1.180  1.00  0.00           C  
HETATM   63  C48 UNL     1      -1.900  -3.345   2.501  1.00  0.00           C  
HETATM   64  C49 UNL     1      -0.479  -4.176   0.718  1.00  0.00           C  
HETATM   65  C50 UNL     1       5.585   2.392  -0.642  1.00  0.00           C  
HETATM   66  O12 UNL     1       6.500   2.274   0.252  1.00  0.00           O  
HETATM   67  N4  UNL     1      15.270  -0.652  -1.077  1.00  0.00           N  
HETATM   68  C51 UNL     1      16.742  -0.704  -1.125  1.00  0.00           C  
HETATM   69  C52 UNL     1      14.822  -2.031  -1.238  1.00  0.00           C  
HETATM   70  H1  UNL     1      16.326   3.229   1.832  1.00  0.00           H  
HETATM   71  H2  UNL     1      14.749   3.494   2.707  1.00  0.00           H  
HETATM   72  H3  UNL     1      14.930   3.794   0.906  1.00  0.00           H  
HETATM   73  H4  UNL     1      15.165   1.992  -0.465  1.00  0.00           H  
HETATM   74  H5  UNL     1      16.431   1.185   0.558  1.00  0.00           H  
HETATM   75  H6  UNL     1      15.344  -0.715   0.972  1.00  0.00           H  
HETATM   76  H7  UNL     1      13.121   0.257   1.354  1.00  0.00           H  
HETATM   77  H8  UNL     1      12.954  -1.822   1.266  1.00  0.00           H  
HETATM   78  H9  UNL     1      12.767   0.250  -1.738  1.00  0.00           H  
HETATM   79  H10 UNL     1      12.687   2.388  -1.457  1.00  0.00           H  
HETATM   80  H11 UNL     1      11.096   2.514   0.326  1.00  0.00           H  
HETATM   81  H12 UNL     1       8.505   1.480  -0.435  1.00  0.00           H  
HETATM   82  H13 UNL     1       8.791   2.623   0.957  1.00  0.00           H  
HETATM   83  H14 UNL     1       8.880  -0.458   1.025  1.00  0.00           H  
HETATM   84  H15 UNL     1       9.429   0.599   2.377  1.00  0.00           H  
HETATM   85  H16 UNL     1       7.417   1.656   2.625  1.00  0.00           H  
HETATM   86  H17 UNL     1       7.739  -0.632   3.494  1.00  0.00           H  
HETATM   87  H18 UNL     1       6.026   0.045   3.476  1.00  0.00           H  
HETATM   88  H19 UNL     1       6.594  -1.238   2.275  1.00  0.00           H  
HETATM   89  H20 UNL     1       3.530   1.899  -2.280  1.00  0.00           H  
HETATM   90  H21 UNL     1       1.953   0.320  -2.370  1.00  0.00           H  
HETATM   91  H22 UNL     1       2.510  -1.944  -1.411  1.00  0.00           H  
HETATM   92  H23 UNL     1       3.376  -1.156  -0.064  1.00  0.00           H  
HETATM   93  H24 UNL     1       0.492  -0.479  -0.625  1.00  0.00           H  
HETATM   94  H25 UNL     1       0.079  -1.201   3.155  1.00  0.00           H  
HETATM   95  H26 UNL     1      -1.467  -0.558   2.559  1.00  0.00           H  
HETATM   96  H27 UNL     1      -0.405   0.957   1.060  1.00  0.00           H  
HETATM   97  H28 UNL     1       1.253   1.847   2.705  1.00  0.00           H  
HETATM   98  H29 UNL     1       2.039   1.030   0.683  1.00  0.00           H  
HETATM   99  H30 UNL     1       2.792  -1.526   1.828  1.00  0.00           H  
HETATM  100  H31 UNL     1       2.026  -0.610   3.121  1.00  0.00           H  
HETATM  101  H32 UNL     1       3.451   0.085   2.234  1.00  0.00           H  
HETATM  102  H33 UNL     1      -2.780  -0.802   1.033  1.00  0.00           H  
HETATM  103  H34 UNL     1      -2.204   0.503  -0.964  1.00  0.00           H  
HETATM  104  H35 UNL     1      -1.230  -0.914  -2.335  1.00  0.00           H  
HETATM  105  H36 UNL     1      -2.682  -0.294  -3.167  1.00  0.00           H  
HETATM  106  H37 UNL     1      -2.709  -1.976  -2.638  1.00  0.00           H  
HETATM  107  H38 UNL     1      -4.326   0.837  -0.296  1.00  0.00           H  
HETATM  108  H39 UNL     1      -4.264   0.776  -2.085  1.00  0.00           H  
HETATM  109  H40 UNL     1      -5.698  -1.244  -0.326  1.00  0.00           H  
HETATM  110  H41 UNL     1      -5.163  -2.686  -2.098  1.00  0.00           H  
HETATM  111  H42 UNL     1      -6.531  -1.821  -2.787  1.00  0.00           H  
HETATM  112  H43 UNL     1      -4.923  -1.273  -3.280  1.00  0.00           H  
HETATM  113  H44 UNL     1      -7.449  -0.409  -1.926  1.00  0.00           H  
HETATM  114  H45 UNL     1      -5.927   0.507  -3.533  1.00  0.00           H  
HETATM  115  H46 UNL     1      -7.333   1.485  -3.127  1.00  0.00           H  
HETATM  116  H47 UNL     1      -5.758   2.060  -2.564  1.00  0.00           H  
HETATM  117  H48 UNL     1      -6.728   1.337   0.472  1.00  0.00           H  
HETATM  118  H49 UNL     1      -8.753   1.756  -1.730  1.00  0.00           H  
HETATM  119  H50 UNL     1      -7.498   2.983  -1.084  1.00  0.00           H  
HETATM  120  H51 UNL     1      -8.797   2.364  -0.048  1.00  0.00           H  
HETATM  121  H52 UNL     1      -8.733   0.644   1.104  1.00  0.00           H  
HETATM  122  H53 UNL     1      -7.833  -1.986  -0.199  1.00  0.00           H  
HETATM  123  H54 UNL     1      -8.909  -1.764   1.179  1.00  0.00           H  
HETATM  124  H55 UNL     1      -7.217  -1.207   1.378  1.00  0.00           H  
HETATM  125  H56 UNL     1      -9.256  -0.351  -1.791  1.00  0.00           H  
HETATM  126  H57 UNL     1     -10.612  -0.060  -2.842  1.00  0.00           H  
HETATM  127  H58 UNL     1     -11.620   1.425  -2.506  1.00  0.00           H  
HETATM  128  H59 UNL     1     -12.214  -0.221  -2.067  1.00  0.00           H  
HETATM  129  H60 UNL     1     -12.468   1.249   2.095  1.00  0.00           H  
HETATM  130  H61 UNL     1     -10.772   0.630   1.903  1.00  0.00           H  
HETATM  131  H62 UNL     1     -11.087   2.389   1.785  1.00  0.00           H  
HETATM  132  H63 UNL     1     -13.076   1.465  -1.398  1.00  0.00           H  
HETATM  133  H64 UNL     1     -13.773   2.439   1.463  1.00  0.00           H  
HETATM  134  H65 UNL     1     -15.227   2.452  -1.197  1.00  0.00           H  
HETATM  135  H66 UNL     1     -16.262   2.594   2.698  1.00  0.00           H  
HETATM  136  H67 UNL     1     -14.964   3.853   2.371  1.00  0.00           H  
HETATM  137  H68 UNL     1     -16.715   4.312   2.363  1.00  0.00           H  
HETATM  138  H69 UNL     1     -17.286   3.384  -1.003  1.00  0.00           H  
HETATM  139  H70 UNL     1      -3.381  -3.141   0.630  1.00  0.00           H  
HETATM  140  H71 UNL     1      -2.959  -4.730  -3.387  1.00  0.00           H  
HETATM  141  H72 UNL     1      -2.844  -6.769  -0.136  1.00  0.00           H  
HETATM  142  H73 UNL     1      -2.878  -2.872   2.668  1.00  0.00           H  
HETATM  143  H74 UNL     1      -1.167  -3.140   3.295  1.00  0.00           H  
HETATM  144  H75 UNL     1      -2.072  -4.439   2.486  1.00  0.00           H  
HETATM  145  H76 UNL     1      -0.865  -5.130   1.152  1.00  0.00           H  
HETATM  146  H77 UNL     1      -0.435  -4.232  -0.390  1.00  0.00           H  
HETATM  147  H78 UNL     1       0.573  -4.123   1.061  1.00  0.00           H  
HETATM  148  H79 UNL     1       5.443   3.271  -1.284  1.00  0.00           H  
HETATM  149  H80 UNL     1      17.086  -0.899  -0.105  1.00  0.00           H  
HETATM  150  H81 UNL     1      17.031  -1.532  -1.792  1.00  0.00           H  
HETATM  151  H82 UNL     1      17.171   0.230  -1.475  1.00  0.00           H  
HETATM  152  H83 UNL     1      14.819  -2.617  -0.326  1.00  0.00           H  
HETATM  153  H84 UNL     1      15.556  -2.535  -1.943  1.00  0.00           H  
HETATM  154  H85 UNL     1      13.824  -2.040  -1.706  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4   73   74
CONECT    4    5   67   75
CONECT    5    6    7   76
CONECT    6   77
CONECT    7    8    9   78
CONECT    8   79
CONECT    9   10   10   11
CONECT   11   12   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   16   85
CONECT   15   86   87   88
CONECT   16   17   17   66
CONECT   17   18
CONECT   18   19   65   65
CONECT   19   20   20   89
CONECT   20   21   90
CONECT   21   22   91   92
CONECT   22   23   28   93
CONECT   23   24
CONECT   24   25   30   62
CONECT   25   26   94   95
CONECT   26   27   28   96
CONECT   27   97
CONECT   28   29   98
CONECT   29   99  100  101
CONECT   30   31
CONECT   31   32   56  102
CONECT   32   33   34  103
CONECT   33  104  105  106
CONECT   34   35  107  108
CONECT   35   36   37  109
CONECT   36  110  111  112
CONECT   37   38   39  113
CONECT   38  114  115  116
CONECT   39   40   41  117
CONECT   40  118  119  120
CONECT   41   42   43  121
CONECT   42  122  123  124
CONECT   43   44   44  125
CONECT   44   45   46
CONECT   45  126  127  128
CONECT   46   47   48   48
CONECT   47  129  130  131
CONECT   48   49  132
CONECT   49   50   50  133
CONECT   50   51  134
CONECT   51   52   53   53
CONECT   52  135  136  137
CONECT   53   54  138
CONECT   54   55   55   55
CONECT   56   57   62  139
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  140
CONECT   61  141
CONECT   62   63   64
CONECT   63  142  143  144
CONECT   64  145  146  147
CONECT   65   66  148
CONECT   67   68   69
CONECT   68  149  150  151
CONECT   69  152  153  154
END
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SMILES for HMDB0253083 (hemicalyculin A)

COCC(C(O)C(O)C(=O)NCCC(C)C1=NC(C=CCC2OC3(CC(O)C2C)OC(C(C)CC(C)C(C)C(C)C(C)C=C(C)C(C)=CC=CC(C)=CC#N)C(OP(O)(O)=O)C3(C)C)=CO1)N(C)C
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INCHI for HMDB0253083 (hemicalyculin A)

InChI=1S/C52H85N4O12P/c1-31(22-24-53)18-16-19-32(2)34(4)26-35(5)38(8)39(9)36(6)27-37(7)47-48(68-69(61,62)63)51(11,12)52(67-47)28-43(57)40(10)44(66-52)21-17-20-41-29-65-50(55-41)33(3)23-25-54-49(60)46(59)45(58)42(30-64-15)56(13)14/h16-20,22,26,29,33,35-40,42-48,57-59H,21,23,25,27-28,30H2,1-15H3,(H,54,60)(H2,61,62,63)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC52H85N4O12P
Average Molecular Weight989.242
Monoisotopic Molecular Weight988.590161191
IUPAC Name{[2-(15-cyano-4,5,6,7,9,10,14-heptamethylpentadeca-8,10,12,14-tetraen-2-yl)-7-[3-(2-{4-[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl}-1,3-oxazol-4-yl)prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid
Traditional Name[2-(15-cyano-4,5,6,7,9,10,14-heptamethylpentadeca-8,10,12,14-tetraen-2-yl)-7-[3-(2-{4-[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl}-1,3-oxazol-4-yl)prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
COCC(C(O)C(O)C(=O)NCCC(C)C1=NC(C=CCC2OC3(CC(O)C2C)OC(C(C)CC(C)C(C)C(C)C(C)C=C(C)C(C)=CC=CC(C)=CC#N)C(OP(O)(O)=O)C3(C)C)=CO1)N(C)C
InChI Identifier
InChI=1S/C52H85N4O12P/c1-31(22-24-53)18-16-19-32(2)34(4)26-35(5)38(8)39(9)36(6)27-37(7)47-48(68-69(61,62)63)51(11,12)52(67-47)28-43(57)40(10)44(66-52)21-17-20-41-29-65-50(55-41)33(3)23-25-54-49(60)46(59)45(58)42(30-64-15)56(13)14/h16-20,22,26,29,33,35-40,42-48,57-59H,21,23,25,27-28,30H2,1-15H3,(H,54,60)(H2,61,62,63)
InChI KeyDDLAOQXXRIYRDI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpenoid
  • Pentose monosaccharide
  • Monoalkyl phosphate
  • 2,4-disubstituted 1,3-oxazole
  • Ketal
  • Phosphoric acid ester
  • Alkyl phosphate
  • Oxane
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Oxazole
  • Oxolane
  • 1,3-aminoalcohol
  • Heteroaromatic compound
  • Azole
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Acetal
  • Carboximidic acid
  • Carboximidic acid derivative
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Carbonitrile
  • Nitrile
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Alcohol
  • Amine
  • Cyanide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.89ALOGPS
logP5.79ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)8.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area237.3 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity271.51 m³·mol⁻¹ChemAxon
Polarizability110.36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+300.6230932474
DeepCCS[M-H]-298.69930932474
DeepCCS[M-2H]-332.5530932474
DeepCCS[M+Na]+306.73230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202218.7765 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.3 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4080.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid133.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid294.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid145.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid168.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid930.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid794.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)287.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1766.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid931.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1656.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid531.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid538.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate75.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA224.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78416607
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]