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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-04 20:23:30 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0059789

Secondary Accession Numbers

HMDB59789

Metabolite Identification

Common Name

Valorphin

Description

Valorphin, also known as VV-hemorphin-5, is a naturally occurring, endogenous opioid heptapeptide of the hemorphin family with the amino acid sequence Val-Val-Tyr-Pro-Trp-Thr-Gln. It is produced in the body via proteolyic cleavage of residues 33-39 of the β-chain of hemoglobin. Valorphin binds preferentially to the μ-opioid receptor and produces effects such as analgesia and self-administration in animals. Interestingly, it also possesses cytotoxic and antiproliferative properties against tumor cells.

Structure

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


  Mrv0541 03041314292D          

 72 75  0  0  0  0            999 V2000
    0.0147    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    5.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    6.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    5.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   11.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   15.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   15.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   11.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   14.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   15.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   12.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    9.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    8.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    7.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    8.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    7.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   10.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    9.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   12.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   13.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   10.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8739    8.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   13.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    7.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   14.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   14.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    8.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3296   12.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5149    9.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7329   11.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5046    7.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    6.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5571    7.1317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9796   10.6647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7421   11.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   11.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    6.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    7.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    9.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    9.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    7.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    6.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   14.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    9.2358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   12.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    8.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    6.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   11.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   10.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    9.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    7.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    8.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    7.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   10.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   10.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    5.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    7.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    9.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    9.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    7.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    7.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   11.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    7.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   12.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   10.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   12.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    5.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    7.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    9.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28  9  2  0  0  0  0
 28 26  1  0  0  0  0
 29 10  2  0  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 31 20  1  0  0  0  0
 32 19  1  0  0  0  0
 33 11  1  0  0  0  0
 34 17  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 31  1  0  0  0  0
 33 39  1  1  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 32  1  0  0  0  0
 44 30  1  0  0  0  0
 35 45  1  6  0  0  0
 46 21  1  0  0  0  0
 46 29  1  0  0  0  0
 30 47  1  1  0  0  0
 47 42  2  0  0  0  0
 31 48  1  6  0  0  0
 48 39  2  0  0  0  0
 32 49  1  6  0  0  0
 49 41  2  0  0  0  0
 36 50  1  6  0  0  0
 50 40  2  0  0  0  0
 37 51  1  6  0  0  0
 51 38  2  0  0  0  0
 52 18  1  0  0  0  0
 52 33  1  0  0  0  0
 52 43  1  0  0  0  0
 24 53  1  6  0  0  0
 54 27  1  0  0  0  0
 55 34  2  0  0  0  0
 56 34  1  0  0  0  0
 38 57  1  4  0  0  0
 39 58  1  4  0  0  0
 40 59  1  4  0  0  0
 41 60  1  4  0  0  0
 42 61  1  4  0  0  0
 62 43  2  0  0  0  0
 63 44  2  0  0  0  0
 64 44  1  0  0  0  0
 24 65  1  6  0  0  0
 30 66  1  1  0  0  0
 31 67  1  6  0  0  0
 32 68  1  6  0  0  0
 33 69  1  6  0  0  0
 35 70  1  6  0  0  0
 36 71  1  6  0  0  0
 37 72  1  6  0  0  0
M  END

HMDB0059789
     RDKit          3D
Valorphin
124127  0  0  0  0  0  0  0  0999 V2000
  -11.5098    1.0480    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2065    0.5060    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6088   -0.5089    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1971    1.5798    2.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8895    2.2450    1.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247    1.0842    3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149    0.4924    4.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    1.1913    2.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    0.8214    2.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6155    0.9489    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    2.2810    1.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    0.1000    0.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -0.4035    0.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8552   -1.4366   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.9200   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -0.2771   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    0.2145   -3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1371    0.0757   -3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2396    0.5583   -3.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804   -0.5609   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -1.0497   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    0.6118   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    1.7868   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.3435   -1.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    1.3021   -2.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    0.4600   -3.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -0.8950   -3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.8207   -1.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8142   -0.5775   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.4267    0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -0.5189   -1.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.4453   -2.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2434    0.8258   -2.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.0336   -3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.5879   -4.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.8810   -5.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    1.4955   -4.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.0068   -3.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    2.6109   -2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456    2.7237   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    2.2151   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.5975   -3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -0.5767   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    0.2146    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -1.3964   -1.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -1.5489   -0.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2505   -0.6088   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149   -0.4937   -1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029    0.0875    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026    0.1239    1.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8395    0.2548    2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.3132    4.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.4315    4.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292    0.4582    3.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055    0.5126    6.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    1.2071    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    2.0329    1.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.3946    3.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -2.9945   -0.2363 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7213   -3.2840    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -3.8115    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -0.4985    3.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697   -0.8871    3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375   -1.5427    2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3460    1.9538    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8945    0.2668    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2124    1.1671    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4339   -0.0231    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3121   -0.7323    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6916   -0.0913    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3046   -1.4417    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6563    2.3314    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305    2.6648    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5398    3.0145    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0945    1.0094    5.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    1.5709    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    2.4678    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -0.9840    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -2.0336   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.1751   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.1703   -3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805    0.7129   -4.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6886   -0.0414   -4.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   -0.6715   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513   -1.5515   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    1.5888   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    2.1924   -2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64124  1  0
M  END


  Mrv0541 03041314292D          

 72 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0059789

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N)C(C)C)C(C)C)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1

> <INCHI_KEY>
CNYWVXYFCKFXLL-NMUVPRMFSA-N

> <FORMULA>
C44H60N8O12

> <MOLECULAR_WEIGHT>
892.9936

> <EXACT_MASS>
892.433069424

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
92.30552024675174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S,3R)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.8229099558560824

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.968161629777966

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3059083226984063

> <JCHEM_PKA_STRONGEST_BASIC>
9.681109061302884

> <JCHEM_POLAR_SURFACE_AREA>
340.13

> <JCHEM_REFRACTIVITY>
231.62880000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,3R)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059789
     RDKit          3D
Valorphin
124127  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-13         0                                  
HETATM    1  C   UNK     0       0.027   8.598   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.564   9.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.443  12.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.461  10.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.872  21.241   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.893  28.631   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.749  29.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.738  22.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.573  27.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.284  29.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.273  22.487   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.871  16.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.889  15.097   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.901  15.738   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.919  13.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.252  15.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.482  14.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.738  20.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.334  17.706   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.252  23.909   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.950  25.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.058   9.743   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.937  12.168   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.102  19.907   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.365  16.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.482  25.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.426  14.273   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.108  26.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.964  27.679   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.792  15.906   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.482  22.575   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.828  17.386   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.368  21.241   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.942  14.573   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.582  11.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.907  13.313   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.562  19.907   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.252  21.241   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.172  21.241   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.924  11.528   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.382  14.777   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.792  18.574   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.797  18.531   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.562  14.573   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.612  12.352   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       0.630  26.909   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       5.562  17.240   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       0.942  22.575   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -2.352  15.922   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -1.400  12.992   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       4.792  21.241   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -2.273  19.995   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0       7.872  18.574   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.456  13.129   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.172  15.906   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.172  13.239   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.482  19.907   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.942  19.907   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.955  10.383   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.789  14.151   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.252  18.574   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.291  18.210   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.792  13.239   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.102  14.573   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0       6.332  21.241   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.022  14.573   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.022  22.575   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.304  18.851   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.669  22.613   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.448  10.063   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.413  13.633   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.332  18.574   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8   11   18                                                       
CONECT    9    6   28                                                       
CONECT   10    7   29                                                       
CONECT   11    8   33                                                       
CONECT   12   14   25                                                       
CONECT   13   15   25                                                       
CONECT   14   12   27                                                       
CONECT   15   13   27                                                       
CONECT   16   17   30                                                       
CONECT   17   16   34                                                       
CONECT   18    8   52                                                       
CONECT   19   25   32                                                       
CONECT   20   26   31                                                       
CONECT   21   26   46                                                       
CONECT   22    1    2   35                                                  
CONECT   23    3    4   36                                                  
CONECT   24    5   37   53   65                                             
CONECT   25   12   13   19                                                  
CONECT   26   20   21   28                                                  
CONECT   27   14   15   54                                                  
CONECT   28    9   26   29                                                  
CONECT   29   10   28   46                                                  
CONECT   30   16   44   47   66                                             
CONECT   31   20   38   48   67                                             
CONECT   32   19   43   49   68                                             
CONECT   33   11   39   52   69                                             
CONECT   34   17   55   56                                                  
CONECT   35   22   40   45   70                                             
CONECT   36   23   41   50   71                                             
CONECT   37   24   42   51   72                                             
CONECT   38   31   51   57                                                  
CONECT   39   33   48   58                                                  
CONECT   40   35   50   59                                                  
CONECT   41   36   49   60                                                  
CONECT   42   37   47   61                                                  
CONECT   43   32   52   62                                                  
CONECT   44   30   63   64                                                  
CONECT   45   35                                                            
CONECT   46   21   29                                                       
CONECT   47   30   42                                                       
CONECT   48   31   39                                                       
CONECT   49   32   41                                                       
CONECT   50   36   40                                                       
CONECT   51   37   38                                                       
CONECT   52   18   33   43                                                  
CONECT   53   24                                                            
CONECT   54   27                                                            
CONECT   55   34                                                            
CONECT   56   34                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60   41                                                            
CONECT   61   42                                                            
CONECT   62   43                                                            
CONECT   63   44                                                            
CONECT   64   44                                                            
CONECT   65   24                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

COMPND    HMDB0059789
HETATM    1  C1  UNL     1     -11.510   1.048   1.633  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.207   0.506   2.193  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.609  -0.509   1.207  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.197   1.580   2.409  1.00  0.00           C  
HETATM    5  N1  UNL     1      -8.890   2.245   1.144  1.00  0.00           N  
HETATM    6  C5  UNL     1      -7.925   1.084   3.010  1.00  0.00           C  
HETATM    7  O1  UNL     1      -8.015   0.492   4.257  1.00  0.00           O  
HETATM    8  N2  UNL     1      -6.812   1.191   2.426  1.00  0.00           N  
HETATM    9  C6  UNL     1      -5.493   0.821   2.759  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.615   0.949   1.535  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.584   2.281   1.049  1.00  0.00           O  
HETATM   12  N3  UNL     1      -3.982   0.100   0.963  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.150  -0.403   0.014  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.855  -1.437  -0.865  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.011  -0.920  -1.589  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.808  -0.277  -2.807  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.847   0.214  -3.562  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.137   0.076  -3.116  1.00  0.00           C  
HETATM   19  O3  UNL     1      -8.240   0.558  -3.846  1.00  0.00           O  
HETATM   20  C14 UNL     1      -7.380  -0.561  -1.904  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.307  -1.050  -1.159  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.484   0.612  -0.857  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.961   1.787  -0.916  1.00  0.00           O  
HETATM   24  N4  UNL     1      -1.342   0.343  -1.629  1.00  0.00           N  
HETATM   25  C17 UNL     1      -0.684   1.302  -2.556  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.505   0.460  -3.809  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.222  -0.895  -3.243  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.495  -0.821  -1.757  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.814  -0.578  -1.008  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.590  -0.427   0.385  1.00  0.00           O  
HETATM   31  N5  UNL     1       1.876  -0.519  -1.507  1.00  0.00           N  
HETATM   32  C22 UNL     1       3.116  -0.445  -2.048  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.243   0.826  -2.880  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.513   1.034  -3.530  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.774   0.588  -4.837  1.00  0.00           C  
HETATM   36  N6  UNL     1       6.047   0.881  -5.144  1.00  0.00           N  
HETATM   37  C26 UNL     1       6.617   1.495  -4.095  1.00  0.00           C  
HETATM   38  C27 UNL     1       7.881   2.007  -3.899  1.00  0.00           C  
HETATM   39  C28 UNL     1       8.174   2.611  -2.699  1.00  0.00           C  
HETATM   40  C29 UNL     1       7.246   2.724  -1.681  1.00  0.00           C  
HETATM   41  C30 UNL     1       5.982   2.215  -1.868  1.00  0.00           C  
HETATM   42  C31 UNL     1       5.671   1.597  -3.082  1.00  0.00           C  
HETATM   43  C32 UNL     1       4.166  -0.577  -1.004  1.00  0.00           C  
HETATM   44  O6  UNL     1       4.078   0.215   0.121  1.00  0.00           O  
HETATM   45  N7  UNL     1       5.126  -1.396  -1.134  1.00  0.00           N  
HETATM   46  C33 UNL     1       6.158  -1.549  -0.135  1.00  0.00           C  
HETATM   47  C34 UNL     1       7.251  -0.609  -0.363  1.00  0.00           C  
HETATM   48  O7  UNL     1       7.715  -0.494  -1.690  1.00  0.00           O  
HETATM   49  N8  UNL     1       7.803   0.088   0.505  1.00  0.00           N  
HETATM   50  C35 UNL     1       7.503   0.124   1.900  1.00  0.00           C  
HETATM   51  C36 UNL     1       8.840   0.255   2.627  1.00  0.00           C  
HETATM   52  C37 UNL     1       8.722   0.313   4.109  1.00  0.00           C  
HETATM   53  C38 UNL     1      10.125   0.432   4.654  1.00  0.00           C  
HETATM   54  O8  UNL     1      11.129   0.458   3.909  1.00  0.00           O  
HETATM   55  O9  UNL     1      10.306   0.513   6.020  1.00  0.00           O  
HETATM   56  C39 UNL     1       6.575   1.207   2.273  1.00  0.00           C  
HETATM   57  O10 UNL     1       6.230   2.033   1.391  1.00  0.00           O  
HETATM   58  O11 UNL     1       6.041   1.395   3.534  1.00  0.00           O  
HETATM   59  C40 UNL     1       6.629  -2.995  -0.236  1.00  0.00           C  
HETATM   60  C41 UNL     1       7.721  -3.284   0.770  1.00  0.00           C  
HETATM   61  O12 UNL     1       5.539  -3.812   0.016  1.00  0.00           O  
HETATM   62  C42 UNL     1      -5.399  -0.499   3.419  1.00  0.00           C  
HETATM   63  C43 UNL     1      -3.970  -0.887   3.761  1.00  0.00           C  
HETATM   64  C44 UNL     1      -6.137  -1.543   2.655  1.00  0.00           C  
HETATM   65  H1  UNL     1     -11.346   1.954   1.018  1.00  0.00           H  
HETATM   66  H2  UNL     1     -11.895   0.267   0.946  1.00  0.00           H  
HETATM   67  H3  UNL     1     -12.212   1.167   2.455  1.00  0.00           H  
HETATM   68  H4  UNL     1     -10.434  -0.023   3.119  1.00  0.00           H  
HETATM   69  H5  UNL     1     -10.312  -0.732   0.393  1.00  0.00           H  
HETATM   70  H6  UNL     1      -8.692  -0.091   0.744  1.00  0.00           H  
HETATM   71  H7  UNL     1      -9.305  -1.442   1.733  1.00  0.00           H  
HETATM   72  H8  UNL     1      -9.656   2.331   3.097  1.00  0.00           H  
HETATM   73  H9  UNL     1      -7.930   2.665   1.176  1.00  0.00           H  
HETATM   74  H10 UNL     1      -9.540   3.014   0.936  1.00  0.00           H  
HETATM   75  H11 UNL     1      -8.095   1.009   5.127  1.00  0.00           H  
HETATM   76  H12 UNL     1      -5.047   1.571   3.499  1.00  0.00           H  
HETATM   77  H13 UNL     1      -5.310   2.468   0.344  1.00  0.00           H  
HETATM   78  H14 UNL     1      -2.299  -0.984   0.481  1.00  0.00           H  
HETATM   79  H15 UNL     1      -3.167  -2.034  -1.472  1.00  0.00           H  
HETATM   80  H16 UNL     1      -4.270  -2.175  -0.111  1.00  0.00           H  
HETATM   81  H17 UNL     1      -3.783  -0.170  -3.149  1.00  0.00           H  
HETATM   82  H18 UNL     1      -5.681   0.713  -4.501  1.00  0.00           H  
HETATM   83  H19 UNL     1      -8.689  -0.041  -4.519  1.00  0.00           H  
HETATM   84  H20 UNL     1      -8.390  -0.672  -1.552  1.00  0.00           H  
HETATM   85  H21 UNL     1      -6.451  -1.552  -0.219  1.00  0.00           H  
HETATM   86  H22 UNL     1       0.311   1.589  -2.197  1.00  0.00           H  
HETATM   87  H23 UNL     1      -1.283   2.192  -2.731  1.00  0.00           H  
HETATM   88  H24 UNL     1       0.218   0.853  -4.515  1.00  0.00           H  
HETATM   89  H25 UNL     1      -1.499   0.464  -4.348  1.00  0.00           H  
HETATM   90  H26 UNL     1       0.777  -1.282  -3.475  1.00  0.00           H  
HETATM   91  H27 UNL     1      -0.966  -1.611  -3.658  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.880  -1.738  -1.314  1.00  0.00           H  
HETATM   93  H29 UNL     1       1.022  -1.085   1.018  1.00  0.00           H  
HETATM   94  H30 UNL     1       3.342  -1.276  -2.814  1.00  0.00           H  
HETATM   95  H31 UNL     1       2.372   0.799  -3.577  1.00  0.00           H  
HETATM   96  H32 UNL     1       2.982   1.661  -2.160  1.00  0.00           H  
HETATM   97  H33 UNL     1       4.100   0.092  -5.517  1.00  0.00           H  
HETATM   98  H34 UNL     1       6.544   0.671  -6.058  1.00  0.00           H  
HETATM   99  H35 UNL     1       8.669   1.951  -4.666  1.00  0.00           H  
HETATM  100  H36 UNL     1       9.153   3.032  -2.492  1.00  0.00           H  
HETATM  101  H37 UNL     1       7.483   3.204  -0.737  1.00  0.00           H  
HETATM  102  H38 UNL     1       5.230   2.300  -1.100  1.00  0.00           H  
HETATM  103  H39 UNL     1       3.810  -0.075   1.038  1.00  0.00           H  
HETATM  104  H40 UNL     1       5.710  -1.468   0.884  1.00  0.00           H  
HETATM  105  H41 UNL     1       8.624  -0.149  -1.923  1.00  0.00           H  
HETATM  106  H42 UNL     1       7.028  -0.834   2.235  1.00  0.00           H  
HETATM  107  H43 UNL     1       9.474  -0.604   2.315  1.00  0.00           H  
HETATM  108  H44 UNL     1       9.329   1.165   2.240  1.00  0.00           H  
HETATM  109  H45 UNL     1       8.309  -0.634   4.498  1.00  0.00           H  
HETATM  110  H46 UNL     1       8.149   1.213   4.432  1.00  0.00           H  
HETATM  111  H47 UNL     1      11.127   0.985   6.377  1.00  0.00           H  
HETATM  112  H48 UNL     1       5.814   0.677   4.198  1.00  0.00           H  
HETATM  113  H49 UNL     1       7.026  -3.246  -1.235  1.00  0.00           H  
HETATM  114  H50 UNL     1       8.401  -2.414   0.857  1.00  0.00           H  
HETATM  115  H51 UNL     1       7.283  -3.459   1.786  1.00  0.00           H  
HETATM  116  H52 UNL     1       8.310  -4.175   0.484  1.00  0.00           H  
HETATM  117  H53 UNL     1       4.906  -3.868  -0.729  1.00  0.00           H  
HETATM  118  H54 UNL     1      -5.925  -0.408   4.412  1.00  0.00           H  
HETATM  119  H55 UNL     1      -3.560  -1.432   2.895  1.00  0.00           H  
HETATM  120  H56 UNL     1      -3.936  -1.589   4.618  1.00  0.00           H  
HETATM  121  H57 UNL     1      -3.352   0.012   3.919  1.00  0.00           H  
HETATM  122  H58 UNL     1      -6.957  -1.109   2.052  1.00  0.00           H  
HETATM  123  H59 UNL     1      -6.602  -2.316   3.308  1.00  0.00           H  
HETATM  124  H60 UNL     1      -5.470  -2.073   1.944  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    4   68
CONECT    3   69   70   71
CONECT    4    5    6   72
CONECT    5   73   74
CONECT    6    7    8    8
CONECT    7   75
CONECT    8    9
CONECT    9   10   62   76
CONECT   10   11   12   12
CONECT   11   77
CONECT   12   13
CONECT   13   14   22   78
CONECT   14   15   79   80
CONECT   15   16   16   21
CONECT   16   17   81
CONECT   17   18   18   82
CONECT   18   19   20
CONECT   19   83
CONECT   20   21   21   84
CONECT   21   85
CONECT   22   23   23   24
CONECT   24   25   28
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92
CONECT   29   30   31   31
CONECT   30   93
CONECT   31   32
CONECT   32   33   43   94
CONECT   33   34   95   96
CONECT   34   35   35   42
CONECT   35   36   97
CONECT   36   37   98
CONECT   37   38   38   42
CONECT   38   39   99
CONECT   39   40   40  100
CONECT   40   41  101
CONECT   41   42   42  102
CONECT   43   44   45   45
CONECT   44  103
CONECT   45   46
CONECT   46   47   59  104
CONECT   47   48   49   49
CONECT   48  105
CONECT   49   50
CONECT   50   51   56  106
CONECT   51   52  107  108
CONECT   52   53  109  110
CONECT   53   54   54   55
CONECT   55  111
CONECT   56   57   57   58
CONECT   58  112
CONECT   59   60   61  113
CONECT   60  114  115  116
CONECT   61  117
CONECT   62   63   64  118
CONECT   63  119  120  121
CONECT   64  122  123  124
END

HMDB0059789
     RDKit          3D
Valorphin
124127  0  0  0  0  0  0  0  0999 V2000
  -11.5098    1.0480    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2065    0.5060    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6088   -0.5089    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1971    1.5798    2.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8895    2.2450    1.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₆₀N₈O₁₂

Average Molecular Weight

892.9936

Monoisotopic Molecular Weight

892.433069424

IUPAC Name

(2S)-2-{[(2S,3R)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N)C(C)C)C(C)C)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1

InChI Key

CNYWVXYFCKFXLL-NMUVPRMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Substituted pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Carboxamide group
Amino acid
Carboxylic acid
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Primary amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organooxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0059789)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	0.75	ALOGPS
logP	1.82	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	340.13 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	231.63 m³·mol⁻¹	ChemAxon
Polarizability	92.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	293.505	30932474
DeepCCS	[M+Na]+	267.399	30932474
AllCCS	[M+H]+	291.8	32859911
AllCCS	[M+H-H2O]+	292.2	32859911
AllCCS	[M+NH4]+	291.4	32859911
AllCCS	[M+Na]+	291.2	32859911
AllCCS	[M-H]-	255.6	32859911
AllCCS	[M+Na-2H]-	261.1	32859911
AllCCS	[M+HCOO]-	267.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.47 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9894 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1763.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	145.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	144.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	415.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	421.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	537.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	845.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	598.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1058.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	223.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	342.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	93.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valorphin	[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N)C(C)C)C(C)C)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O	5581.8	Standard polar	33892256
Valorphin	[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N)C(C)C)C(C)C)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O	4647.8	Standard non polar	33892256
Valorphin	[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(N)C(C)C)C(C)C)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O	7136.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 10V, Positive-QTOF	splash10-05di-2310111190-eec26b513202090b16df	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 20V, Positive-QTOF	splash10-00dj-7931302020-43f62e34617c9bb8d2d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 40V, Positive-QTOF	splash10-00di-9520100000-cdd27450ac5dfd22f242	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 10V, Negative-QTOF	splash10-00dm-0100001490-4f7dcbd15323a6aae43e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 20V, Negative-QTOF	splash10-00fr-0320202690-f933b0284ba5f74b37e1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 40V, Negative-QTOF	splash10-00dj-5930013510-63bc626db097b1811af0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 10V, Positive-QTOF	splash10-0f6t-0400015940-bb0d7b85db9c86fe4f93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 20V, Positive-QTOF	splash10-0udi-2900024000-c4d47bfcb1dc440cd551	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 40V, Positive-QTOF	splash10-0k9b-7941356000-b189f96c884310fe17d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 10V, Negative-QTOF	splash10-0006-1900000100-b4a5c427708c1b468838	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 20V, Negative-QTOF	splash10-0ftf-3900000100-5f6b0ddaec14f9c7325b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valorphin 40V, Negative-QTOF	splash10-004j-6900000000-ba9d1115d184c6627b8f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Valorphin

METLIN ID

Not Available

PubChem Compound

90470048

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

Not Available

Showing metabocard for Valorphin (HMDB0059789)

MOL for HMDB0059789 (Valorphin)

3D MOL for HMDB0059789 (Valorphin)

3D SDF for HMDB0059789 (Valorphin)

3D-SDF for HMDB0059789 (Valorphin)

PDB for HMDB0059789 (Valorphin)

3D PDB for HMDB0059789 (Valorphin)

SMILES for HMDB0059789 (Valorphin)

INCHI for HMDB0059789 (Valorphin)

Structure for HMDB0059789 (Valorphin)

3D Structure for HMDB0059789 (Valorphin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra