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Showing metabocard for Nelipepimut-S (HMDB0253799)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:39:27 UTC
Update Date2021-09-26 23:07:15 UTC
HMDB IDHMDB0253799
Secondary Accession NumbersNone
Metabolite Identification
Common NameNelipepimut-S
DescriptionNelipepimut-S belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Nelipepimut-S. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nelipepimut-s is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nelipepimut-S 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 HMDB0253799 (Nelipepimut-S)

  Mrv1652309112114392D          

 71 72  0  0  0  0            999 V2000
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0253799 (Nelipepimut-S)

HMDB0253799
     RDKit          3D
Nelipepimut-S
149150  0  0  0  0  0  0  0  0999 V2000
  -11.2770   -0.5868    3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8094   -0.8209    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9932    0.3929    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1800    1.4046    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9897    0.9969    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2397    1.4575    0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3301    2.4818   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2159    2.9719   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6075    2.9598   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3310    4.1472   -1.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4596    2.0413   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1782   -4.9826    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1194   -4.3600   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   -3.3838   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1673   -0.0409    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636    1.0685    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.1301   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3044    1.0408   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507    1.9557   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7135    3.2317   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981    4.0766   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3506    4.0562   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6744    0.5593   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146   -0.6510   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7349    1.4141   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9215   -0.8782    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1054    1.0314    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2779    3.3508    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2204    4.6034   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0253799 (Nelipepimut-S)

  Mrv1652309112114392D          

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M  END
> <DATABASE_ID>
HMDB0253799

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H78N10O11/c1-8-31(6)42(60-44(64)35(52)21-15-16-22-51)49(69)58-37(25-33-17-11-9-12-18-33)45(65)53-27-41(62)55-40(28-61)48(68)57-36(23-29(2)3)46(66)54-32(7)43(63)56-38(26-34-19-13-10-14-20-34)47(67)59-39(50(70)71)24-30(4)5/h9-14,17-20,29-32,35-40,42,61H,8,15-16,21-28,51-52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,64)(H,70,71)

> <INCHI_KEY>
AHOKKYCUWBLDST-UHFFFAOYSA-N

> <FORMULA>
C50H78N10O11

> <MOLECULAR_WEIGHT>
995.233

> <EXACT_MASS>
994.585153372

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
107.92921585216153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-[2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylpentanamido]-3-phenylpropanamido}acetamido)-3-hydroxypropanamido]-4-methylpentanamido}propanamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.806156244574297

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.627716614421358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6545540798788196

> <JCHEM_PKA_STRONGEST_BASIC>
10.191468316952742

> <JCHEM_POLAR_SURFACE_AREA>
342.36999999999995

> <JCHEM_REFRACTIVITY>
263.4203000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2-[2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylpentanamido]-3-phenylpropanamido}acetamido)-3-hydroxypropanamido]-4-methylpentanamido}propanamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253799 (Nelipepimut-S)

HMDB0253799
     RDKit          3D
Nelipepimut-S
149150  0  0  0  0  0  0  0  0999 V2000
  -11.2770   -0.5868    3.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8094   -0.8209    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9932    0.3929    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1800    1.4046    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9897    0.9969    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2397    1.4575    0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3301    2.4818   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2159    2.9719   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6075    2.9598   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3310    4.1472   -1.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4596    2.0413   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8369    0.7649   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7513   -0.1184   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1126    0.4095   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1283    1.5850   -2.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923    0.1974    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081    0.4366   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3162   -0.8054    0.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497   -1.5593   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215   -2.9969   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0366   -3.3438   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530   -3.5923    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3658   -3.9405   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5190   -4.0551   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4008   -3.8062   -2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1888   -3.4595   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -1.2815    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -0.2431    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -2.1301    0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.8471    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -0.5527    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.1177   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -0.1494    0.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    1.0452   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.9373   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -0.1257   -2.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    1.3565    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    1.4408    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    1.5171   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    1.7835   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    2.1221    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.2487    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -0.0886    2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    1.9889    3.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    0.5703   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.4591   -0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    0.5393   -1.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    0.4754   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -0.8006   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    0.5083   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    1.3603    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780   -0.2358   -0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0345   -0.9809    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581   -2.2307   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542   -3.1863   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1969   -4.0239    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1782   -4.9826    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -5.1723   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194   -4.3600   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   -3.3838   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1673   -0.0409    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636    1.0685    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.1301   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3044    1.0408   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507    1.9557   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7135    3.2317   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981    4.0766   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3506    4.0562   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6744    0.5593   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146   -0.6510   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7349    1.4141   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6666   -1.1943    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5218    0.4671    3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9215   -0.8782    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6893   -1.4606    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4023   -1.4093    3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8968    0.0605    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0919    1.9663    3.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2254    0.8234    4.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2858    2.0644    3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3235    1.9746    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1054    1.0314    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2779    3.3508    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2204    4.6034   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6841    3.9022   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9231    1.8847   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4084    2.5821   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2426    0.9160    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9021    0.1075   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3033   -0.4427   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8991   -1.0984   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7244   -0.4232   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5910    0.5968   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7810    2.2857   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6052    1.3252   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283   -1.0996    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -1.1074   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -3.4264   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241   -3.5710    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708   -3.5190    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2379   -4.1332    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4870   -4.3237   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4934   -3.8969   -3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3610   -3.2762   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -2.9823   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -2.6924    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -1.7190    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -0.6955    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    1.8807   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.8800   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8364   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.2227   -3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    1.4153   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    2.6672   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    3.0725    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    2.4963    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.0510    2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691   -0.0837    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.3995    3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.8888    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    1.2070    4.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    2.5478    4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    2.6276    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -0.8539   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    1.2680   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -1.2412   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1704   -2.7971   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7817   -0.8695   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0104    1.5796    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4438    5.1513   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1997    3.9335   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2590    4.2271   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7281    3.4615    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4395    1.4367   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 64 69  1  0
 69 70  2  0
 69 71  1  0
 26 21  1  0
 60 55  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  4 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  0
  6 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 15 95  1  0
 18 96  1  0
 19 97  1  0
 20 98  1  0
 20 99  1  0
 22100  1  0
 23101  1  0
 24102  1  0
 25103  1  0
 26104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 39113  1  0
 40114  1  0
 41115  1  0
 41116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 43120  1  0
 44121  1  0
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 44123  1  0
 47124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 49128  1  0
 52129  1  0
 53130  1  0
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 56133  1  0
 57134  1  0
 58135  1  0
 59136  1  0
 60137  1  0
 63138  1  0
 64139  1  0
 65140  1  0
 65141  1  0
 66142  1  0
 67143  1  0
 67144  1  0
 67145  1  0
 68146  1  0
 68147  1  0
 68148  1  0
 71149  1  0
M  END
Download

PDB for HMDB0253799 (Nelipepimut-S)

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      25.340   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.340   0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      24.006   3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      20.005   2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      16.004   3.080   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       8.002   3.080   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      28.007   2.310   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      29.341   4.620   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.008   3.080   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      37.343   3.080   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      30.675   0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   62                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62    5   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   65                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END
Download

3D PDB for HMDB0253799 (Nelipepimut-S)

COMPND    HMDB0253799
HETATM    1  C1  UNL     1     -11.277  -0.587   3.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.809  -0.821   3.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.993   0.393   2.789  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.180   1.405   3.950  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.990   0.997   1.458  1.00  0.00           C  
HETATM    6  N1  UNL     1     -10.240   1.458   0.942  1.00  0.00           N  
HETATM    7  C6  UNL     1     -10.330   2.482  -0.019  1.00  0.00           C  
HETATM    8  O1  UNL     1      -9.216   2.972  -0.441  1.00  0.00           O  
HETATM    9  C7  UNL     1     -11.607   2.960  -0.500  1.00  0.00           C  
HETATM   10  N2  UNL     1     -11.331   4.147  -1.338  1.00  0.00           N  
HETATM   11  C8  UNL     1     -12.460   2.041  -1.329  1.00  0.00           C  
HETATM   12  C9  UNL     1     -12.837   0.765  -0.693  1.00  0.00           C  
HETATM   13  C10 UNL     1     -13.751  -0.118  -1.466  1.00  0.00           C  
HETATM   14  C11 UNL     1     -15.113   0.410  -1.746  1.00  0.00           C  
HETATM   15  N3  UNL     1     -15.128   1.585  -2.564  1.00  0.00           N  
HETATM   16  C12 UNL     1      -8.192   0.197   0.466  1.00  0.00           C  
HETATM   17  O2  UNL     1      -8.308   0.437  -0.745  1.00  0.00           O  
HETATM   18  N4  UNL     1      -7.316  -0.805   0.889  1.00  0.00           N  
HETATM   19  C13 UNL     1      -6.450  -1.559  -0.002  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.722  -2.997  -0.145  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.037  -3.344  -0.708  1.00  0.00           C  
HETATM   22  C16 UNL     1      -9.153  -3.592   0.050  1.00  0.00           C  
HETATM   23  C17 UNL     1     -10.366  -3.941  -0.533  1.00  0.00           C  
HETATM   24  C18 UNL     1     -10.519  -4.055  -1.894  1.00  0.00           C  
HETATM   25  C19 UNL     1      -9.401  -3.806  -2.662  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.189  -3.459  -2.105  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.074  -1.281   0.494  1.00  0.00           C  
HETATM   28  O3  UNL     1      -4.853  -0.243   1.200  1.00  0.00           O  
HETATM   29  N5  UNL     1      -4.006  -2.130   0.212  1.00  0.00           N  
HETATM   30  C22 UNL     1      -2.661  -1.847   0.697  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.237  -0.553   0.063  1.00  0.00           C  
HETATM   32  O4  UNL     1      -2.978   0.118  -0.686  1.00  0.00           O  
HETATM   33  N6  UNL     1      -0.918  -0.149   0.354  1.00  0.00           N  
HETATM   34  C24 UNL     1      -0.366   1.045  -0.241  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.214   0.937  -1.734  1.00  0.00           C  
HETATM   36  O5  UNL     1       0.554  -0.126  -2.123  1.00  0.00           O  
HETATM   37  C26 UNL     1       0.914   1.357   0.427  1.00  0.00           C  
HETATM   38  O6  UNL     1       0.854   1.441   1.673  1.00  0.00           O  
HETATM   39  N7  UNL     1       2.080   1.517  -0.281  1.00  0.00           N  
HETATM   40  C27 UNL     1       3.449   1.783  -0.079  1.00  0.00           C  
HETATM   41  C28 UNL     1       3.899   2.122   1.269  1.00  0.00           C  
HETATM   42  C29 UNL     1       3.814   1.249   2.436  1.00  0.00           C  
HETATM   43  C30 UNL     1       4.526  -0.089   2.321  1.00  0.00           C  
HETATM   44  C31 UNL     1       4.636   1.989   3.552  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.241   0.570  -0.621  1.00  0.00           C  
HETATM   46  O7  UNL     1       3.423  -0.459  -0.612  1.00  0.00           O  
HETATM   47  N8  UNL     1       5.474   0.539  -1.013  1.00  0.00           N  
HETATM   48  C33 UNL     1       6.834   0.475  -1.452  1.00  0.00           C  
HETATM   49  C34 UNL     1       7.166  -0.801  -2.206  1.00  0.00           C  
HETATM   50  C35 UNL     1       7.759   0.508  -0.245  1.00  0.00           C  
HETATM   51  O8  UNL     1       7.323   1.360   0.610  1.00  0.00           O  
HETATM   52  N9  UNL     1       8.878  -0.236  -0.053  1.00  0.00           N  
HETATM   53  C36 UNL     1      10.034  -0.981   0.191  1.00  0.00           C  
HETATM   54  C37 UNL     1      10.058  -2.231  -0.561  1.00  0.00           C  
HETATM   55  C38 UNL     1      11.154  -3.186  -0.398  1.00  0.00           C  
HETATM   56  C39 UNL     1      11.197  -4.024   0.737  1.00  0.00           C  
HETATM   57  C40 UNL     1      12.178  -4.983   0.869  1.00  0.00           C  
HETATM   58  C41 UNL     1      13.152  -5.172  -0.074  1.00  0.00           C  
HETATM   59  C42 UNL     1      13.119  -4.360  -1.188  1.00  0.00           C  
HETATM   60  C43 UNL     1      12.127  -3.384  -1.333  1.00  0.00           C  
HETATM   61  C44 UNL     1      11.167  -0.041   0.168  1.00  0.00           C  
HETATM   62  O9  UNL     1      10.864   1.068   0.856  1.00  0.00           O  
HETATM   63  N10 UNL     1      12.402  -0.130  -0.420  1.00  0.00           N  
HETATM   64  C45 UNL     1      13.304   1.041  -0.210  1.00  0.00           C  
HETATM   65  C46 UNL     1      12.951   1.956  -1.394  1.00  0.00           C  
HETATM   66  C47 UNL     1      13.713   3.232  -1.382  1.00  0.00           C  
HETATM   67  C48 UNL     1      13.298   4.077  -2.571  1.00  0.00           C  
HETATM   68  C49 UNL     1      13.351   4.056  -0.147  1.00  0.00           C  
HETATM   69  C50 UNL     1      14.674   0.559  -0.249  1.00  0.00           C  
HETATM   70  O10 UNL     1      14.915  -0.651  -0.491  1.00  0.00           O  
HETATM   71  O11 UNL     1      15.735   1.414  -0.027  1.00  0.00           O  
HETATM   72  H1  UNL     1     -11.667  -1.194   4.105  1.00  0.00           H  
HETATM   73  H2  UNL     1     -11.522   0.467   3.537  1.00  0.00           H  
HETATM   74  H3  UNL     1     -11.922  -0.878   2.396  1.00  0.00           H  
HETATM   75  H4  UNL     1      -9.689  -1.461   2.101  1.00  0.00           H  
HETATM   76  H5  UNL     1      -9.402  -1.409   3.861  1.00  0.00           H  
HETATM   77  H6  UNL     1      -7.897   0.060   2.983  1.00  0.00           H  
HETATM   78  H7  UNL     1     -10.092   1.966   3.745  1.00  0.00           H  
HETATM   79  H8  UNL     1      -9.225   0.823   4.895  1.00  0.00           H  
HETATM   80  H9  UNL     1      -8.286   2.064   3.903  1.00  0.00           H  
HETATM   81  H10 UNL     1      -8.323   1.975   1.585  1.00  0.00           H  
HETATM   82  H11 UNL     1     -11.105   1.031   1.314  1.00  0.00           H  
HETATM   83  H12 UNL     1     -12.278   3.351   0.306  1.00  0.00           H  
HETATM   84  H13 UNL     1     -12.220   4.603  -1.661  1.00  0.00           H  
HETATM   85  H14 UNL     1     -10.684   3.902  -2.121  1.00  0.00           H  
HETATM   86  H15 UNL     1     -11.923   1.885  -2.293  1.00  0.00           H  
HETATM   87  H16 UNL     1     -13.408   2.582  -1.613  1.00  0.00           H  
HETATM   88  H17 UNL     1     -13.243   0.916   0.332  1.00  0.00           H  
HETATM   89  H18 UNL     1     -11.902   0.107  -0.534  1.00  0.00           H  
HETATM   90  H19 UNL     1     -13.303  -0.443  -2.435  1.00  0.00           H  
HETATM   91  H20 UNL     1     -13.899  -1.098  -0.903  1.00  0.00           H  
HETATM   92  H21 UNL     1     -15.724  -0.423  -2.221  1.00  0.00           H  
HETATM   93  H22 UNL     1     -15.591   0.597  -0.746  1.00  0.00           H  
HETATM   94  H23 UNL     1     -15.781   2.286  -2.098  1.00  0.00           H  
HETATM   95  H24 UNL     1     -15.605   1.325  -3.477  1.00  0.00           H  
HETATM   96  H25 UNL     1      -7.228  -1.100   1.884  1.00  0.00           H  
HETATM   97  H26 UNL     1      -6.485  -1.107  -1.040  1.00  0.00           H  
HETATM   98  H27 UNL     1      -5.946  -3.426  -0.831  1.00  0.00           H  
HETATM   99  H28 UNL     1      -6.624  -3.571   0.813  1.00  0.00           H  
HETATM  100  H29 UNL     1      -9.071  -3.519   1.141  1.00  0.00           H  
HETATM  101  H30 UNL     1     -11.238  -4.133   0.096  1.00  0.00           H  
HETATM  102  H31 UNL     1     -11.487  -4.324  -2.336  1.00  0.00           H  
HETATM  103  H32 UNL     1      -9.493  -3.897  -3.747  1.00  0.00           H  
HETATM  104  H33 UNL     1      -7.361  -3.276  -2.738  1.00  0.00           H  
HETATM  105  H34 UNL     1      -4.117  -2.982  -0.352  1.00  0.00           H  
HETATM  106  H35 UNL     1      -2.014  -2.692   0.415  1.00  0.00           H  
HETATM  107  H36 UNL     1      -2.659  -1.719   1.813  1.00  0.00           H  
HETATM  108  H37 UNL     1      -0.293  -0.696   1.004  1.00  0.00           H  
HETATM  109  H38 UNL     1      -1.143   1.881  -0.076  1.00  0.00           H  
HETATM  110  H39 UNL     1       0.184   1.880  -2.182  1.00  0.00           H  
HETATM  111  H40 UNL     1      -1.235   0.836  -2.212  1.00  0.00           H  
HETATM  112  H41 UNL     1       0.534  -0.223  -3.097  1.00  0.00           H  
HETATM  113  H42 UNL     1       1.905   1.415  -1.401  1.00  0.00           H  
HETATM  114  H43 UNL     1       3.736   2.667  -0.726  1.00  0.00           H  
HETATM  115  H44 UNL     1       3.323   3.072   1.561  1.00  0.00           H  
HETATM  116  H45 UNL     1       4.987   2.496   1.226  1.00  0.00           H  
HETATM  117  H46 UNL     1       2.873   1.051   2.924  1.00  0.00           H  
HETATM  118  H47 UNL     1       5.369  -0.084   1.645  1.00  0.00           H  
HETATM  119  H48 UNL     1       4.961  -0.400   3.329  1.00  0.00           H  
HETATM  120  H49 UNL     1       3.755  -0.889   2.112  1.00  0.00           H  
HETATM  121  H50 UNL     1       5.200   1.207   4.079  1.00  0.00           H  
HETATM  122  H51 UNL     1       3.951   2.548   4.195  1.00  0.00           H  
HETATM  123  H52 UNL     1       5.351   2.628   2.993  1.00  0.00           H  
HETATM  124  H53 UNL     1       5.439  -0.854  -1.122  1.00  0.00           H  
HETATM  125  H54 UNL     1       7.028   1.268  -2.180  1.00  0.00           H  
HETATM  126  H55 UNL     1       6.222  -1.241  -2.628  1.00  0.00           H  
HETATM  127  H56 UNL     1       7.518  -1.534  -1.472  1.00  0.00           H  
HETATM  128  H57 UNL     1       7.914  -0.654  -3.002  1.00  0.00           H  
HETATM  129  H58 UNL     1       9.064   0.406   1.148  1.00  0.00           H  
HETATM  130  H59 UNL     1       9.989  -1.347   1.316  1.00  0.00           H  
HETATM  131  H60 UNL     1       9.869  -2.000  -1.646  1.00  0.00           H  
HETATM  132  H61 UNL     1       9.126  -2.812  -0.257  1.00  0.00           H  
HETATM  133  H62 UNL     1      10.418  -3.855   1.461  1.00  0.00           H  
HETATM  134  H63 UNL     1      12.151  -5.595   1.784  1.00  0.00           H  
HETATM  135  H64 UNL     1      13.912  -5.948   0.058  1.00  0.00           H  
HETATM  136  H65 UNL     1      13.877  -4.498  -1.943  1.00  0.00           H  
HETATM  137  H66 UNL     1      12.170  -2.797  -2.223  1.00  0.00           H  
HETATM  138  H67 UNL     1      12.782  -0.869  -0.977  1.00  0.00           H  
HETATM  139  H68 UNL     1      13.010   1.580   0.730  1.00  0.00           H  
HETATM  140  H69 UNL     1      11.850   2.132  -1.353  1.00  0.00           H  
HETATM  141  H70 UNL     1      13.131   1.369  -2.301  1.00  0.00           H  
HETATM  142  H71 UNL     1      14.794   3.074  -1.401  1.00  0.00           H  
HETATM  143  H72 UNL     1      13.444   5.151  -2.397  1.00  0.00           H  
HETATM  144  H73 UNL     1      12.200   3.933  -2.812  1.00  0.00           H  
HETATM  145  H74 UNL     1      13.789   3.740  -3.506  1.00  0.00           H  
HETATM  146  H75 UNL     1      12.259   4.227  -0.104  1.00  0.00           H  
HETATM  147  H76 UNL     1      13.837   5.026  -0.229  1.00  0.00           H  
HETATM  148  H77 UNL     1      13.728   3.462   0.714  1.00  0.00           H  
HETATM  149  H78 UNL     1      16.440   1.437  -0.792  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4    5   77
CONECT    4   78   79   80
CONECT    5    6   16   81
CONECT    6    7   82
CONECT    7    8    8    9
CONECT    9   10   11   83
CONECT   10   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   94   95
CONECT   16   17   17   18
CONECT   18   19   96
CONECT   19   20   27   97
CONECT   20   21   98   99
CONECT   21   22   22   26
CONECT   22   23  100
CONECT   23   24   24  101
CONECT   24   25  102
CONECT   25   26   26  103
CONECT   26  104
CONECT   27   28   28   29
CONECT   29   30  105
CONECT   30   31  106  107
CONECT   31   32   32   33
CONECT   33   34  108
CONECT   34   35   37  109
CONECT   35   36  110  111
CONECT   36  112
CONECT   37   38   38   39
CONECT   39   40  113
CONECT   40   41   45  114
CONECT   41   42  115  116
CONECT   42   43   44  117
CONECT   43  118  119  120
CONECT   44  121  122  123
CONECT   45   46   46   47
CONECT   47   48  124
CONECT   48   49   50  125
CONECT   49  126  127  128
CONECT   50   51   51   52
CONECT   52   53  129
CONECT   53   54   61  130
CONECT   54   55  131  132
CONECT   55   56   56   60
CONECT   56   57  133
CONECT   57   58   58  134
CONECT   58   59  135
CONECT   59   60   60  136
CONECT   60  137
CONECT   61   62   62   63
CONECT   63   64  138
CONECT   64   65   69  139
CONECT   65   66  140  141
CONECT   66   67   68  142
CONECT   67  143  144  145
CONECT   68  146  147  148
CONECT   69   70   70   71
CONECT   71  149
END
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SMILES for HMDB0253799 (Nelipepimut-S)

CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(O)=O
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INCHI for HMDB0253799 (Nelipepimut-S)

InChI=1S/C50H78N10O11/c1-8-31(6)42(60-44(64)35(52)21-15-16-22-51)49(69)58-37(25-33-17-11-9-12-18-33)45(65)53-27-41(62)55-40(28-61)48(68)57-36(23-29(2)3)46(66)54-32(7)43(63)56-38(26-34-19-13-10-14-20-34)47(67)59-39(50(70)71)24-30(4)5/h9-14,17-20,29-32,35-40,42,61H,8,15-16,21-28,51-52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,64)(H,70,71)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-4-methylpentanoateHMDB
Chemical FormulaC50H78N10O11
Average Molecular Weight995.233
Monoisotopic Molecular Weight994.585153372
IUPAC Name2-[2-(2-{2-[2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylpentanamido]-3-phenylpropanamido}acetamido)-3-hydroxypropanamido]-4-methylpentanamido}propanamido)-3-phenylpropanamido]-4-methylpentanoic acid
Traditional Name2-[2-(2-{2-[2-(2-{2-[2-(2,6-diaminohexanamido)-3-methylpentanamido]-3-phenylpropanamido}acetamido)-3-hydroxypropanamido]-4-methylpentanamido}propanamido)-3-phenylpropanamido]-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C50H78N10O11/c1-8-31(6)42(60-44(64)35(52)21-15-16-22-51)49(69)58-37(25-33-17-11-9-12-18-33)45(65)53-27-41(62)55-40(28-61)48(68)57-36(23-29(2)3)46(66)54-32(7)43(63)56-38(26-34-19-13-10-14-20-34)47(67)59-39(50(70)71)24-30(4)5/h9-14,17-20,29-32,35-40,42,61H,8,15-16,21-28,51-52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,64)(H,70,71)
InChI KeyAHOKKYCUWBLDST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Benzenoid
  • Monocyclic benzene moiety
  • Amino acid
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nelipepimut-S 10V, Positive-QTOFsplash10-0002-0100001009-2f60cc63a37f50b220602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nelipepimut-S 20V, Positive-QTOFsplash10-0fb9-4620004379-e44b201d6d605e5253b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nelipepimut-S 40V, Positive-QTOFsplash10-0udi-6920000020-68d18a7cb3855818eec52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nelipepimut-S 10V, Negative-QTOFsplash10-0006-0000000009-de3053514054e5e319cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nelipepimut-S 20V, Negative-QTOFsplash10-01u3-3900111223-cc924d336a2a8e27c79c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nelipepimut-S 40V, Negative-QTOFsplash10-0006-9201211052-c14492f8c5fdac34b17d2021-10-12Wishart LabView Spectrum
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 ID29394215
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78120617
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 ]